Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
C13H22N4O3S
ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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Identification
- CAS Number
- 110895-43-7
- EC Number
- 411-650-3
- UN Number
- 2588
- Index Number
- 607-368-00-7
- PubChem CID
- 86306
Physical-chemical properties
- Molecular Formula
- C13H22N4O3S
- Molar Mass
- 314.41 g/mol
- IUPAC Name
- ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Chemical Identifiers
- InChI
- InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3
- InChI Key
- NKNFWVNSBIXGLL-UHFFFAOYSA-N
Overview
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CAS 110895-43-7) is a specialized triazole derivative with sulfanyl functionality and significant biological activity potential. This complex organic compound features a distinctive molecular architecture combining a 1,2,4-triazole ring system with tert-butyl substitution, dimethylcarbamoyl functionality, and an ethyl acetate ester linkage through a sulfanyl bridge. With a molecular formula of C13H22N4O3S and molecular weight of 314.41 g/mol, this substance represents an important class of heterocyclic compounds that have gained attention in various industrial applications due to their unique chemical properties and biological activities. The compound exhibits significant toxicity characteristics, classified under Acute Toxicity Category 3 with associated GHS06 and GHS09 pictograms, requiring careful handling protocols and appropriate safety measures. Its environmental impact profile shows acute and chronic aquatic toxicity, necessitating controlled usage and disposal procedures. The ADR Class 6.1 classification confirms its status as a toxic substance requiring specialized transportation and storage conditions. Industrial applications typically include use as an intermediate in pharmaceutical synthesis, agricultural chemical production, and specialized chemical manufacturing processes. The triazole scaffold is particularly valued in medicinal chemistry and crop protection formulations. Unlike simpler carbamate compounds such as [4-(dimethylamino)-3-methylphenyl] N-methylcarbamate, this molecule's complex structure provides enhanced selectivity and potency in biological systems. The compound's unique combination of functional groups makes it suitable for advanced synthetic applications in fine chemical production and research applications. OYSI provides this specialized chemical compound with complete regulatory documentation and technical support for qualified industrial customers.
Safety & Classification
Acute Tox. 3 *; Acute Tox. 3 *; Aquatic Acute 1; Aquatic Chronic 1
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).
First Aid Measures
Inhalation
Measures if vapours or dust are inhaled
First Aid Actions
- +P304IF INHALED:
- +P340Remove person to fresh air and keep comfortable for breathing.
- +P311Call a POISON CENTER/doctor.
Related hazard statements:
Ingestion
Measures if substance is accidentally swallowed
First Aid Actions
- +P301IF SWALLOWED:
- +P330Rinse mouth.
- +P331Do NOT induce vomiting.
- +P310Immediately call a POISON CENTER/doctor.
Related hazard statements:
General Measures
Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)
First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.
Transport (ADR)
| UN Number | 2588 |
| ADR Class | 6.1 |
| Packing Group | II |
| Tunnel Code | D/E |
| Proper Shipping Name | Triazamat (ISO) |
| Marine Pollutant | No |
Frequently Asked Questions
What is ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is a specialized organic compound with molecular formula C13H22N4O3S and CAS number 110895-43-7. This triazole derivative has a molecular weight of 314.41 g/mol and features a complex structure containing a tert-butyl group, dimethylcarbamoyl moiety, and sulfanyl linkage. The compound is classified as highly hazardous with acute toxicity properties and environmental concerns.
What are the physicochemical properties of ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is an organic compound with molecular formula C13H22N4O3S and molecular weight 314.41 g/mol. The compound contains both hydrophobic (tert-butyl, ethyl ester) and polar (triazole, carbamoyl) functional groups, suggesting moderate solubility characteristics. As a complex ester-containing molecule, it likely exists as a liquid or low-melting solid under standard conditions.
What is ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate used for?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is primarily used as an intermediate in pharmaceutical and agrochemical synthesis. The triazole ring system makes it valuable for developing fungicides, herbicides, or pharmaceutical compounds. Its complex structure suggests specialized applications in fine chemical manufacturing, research and development, or as a building block for more complex bioactive molecules in industrial chemical processes.
How to handle ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate safely?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate requires strict safety measures due to its Acute Tox. 3 classification. Use appropriate respiratory protection, chemical-resistant gloves, and eye protection. Work in well-ventilated areas or under fume hoods. Avoid skin contact, inhalation, and ingestion. Implement proper containment procedures to prevent environmental release due to its aquatic toxicity classification.
How to store ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate correctly?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Given its acute toxicity classification, storage should be in designated hazardous chemical areas with restricted access. Keep containers protected from physical damage and ensure secondary containment to prevent environmental contamination due to its aquatic toxicity properties.
What to do in case of contact with ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
Immediate action is required due to the compound's Acute Tox. 3 classification. For skin contact, remove contaminated clothing and wash thoroughly with soap and water. In case of eye contact, flush immediately with water for at least 15 minutes. If inhaled, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical attention. Always consult safety data sheets and contact poison control centers for specific guidance.
How to dispose of ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate appropriately?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate must be disposed of as hazardous waste due to its acute toxicity and environmental hazard classifications. Contact licensed hazardous waste disposal companies for proper treatment. Never discharge to sewers or waterways due to its Aquatic Acute 1 and Aquatic Chronic 1 classifications. Follow local, national, and EU waste regulations including the Waste Framework Directive.
How to transport ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is classified as ADR Class 6.1, Packing Group II, indicating it's a toxic substance requiring specific transport procedures. Packages must meet UN specifications for Packing Group II toxic substances. Transport vehicles require appropriate placarding and documentation. Drivers need ADR certification for Class 6.1 materials. Emergency response information must accompany shipments throughout the transport chain.
Is ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate subject to specific regulations?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is subject to multiple EU regulations including REACH registration requirements and CLP classification obligations. While not currently listed as an SVHC, its Acute Tox. 3 and aquatic toxicity classifications require proper hazard communication through safety data sheets and labeling with GHS06 and GHS09 pictograms. Transport is regulated under ADR as Class 6.1 dangerous goods.
Where to buy ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate in Europe?
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is available through OYSI, a specialized European distributor of fine chemicals and pharmaceutical intermediates. OYSI provides comprehensive technical support, regulatory documentation, and reliable supply chain management for this specialized compound. As a professional chemical distributor, OYSI ensures proper handling, packaging, and documentation compliance with European regulations for this hazardous material.
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ADR Consulting for Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is a dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.