Ethyl 1H-1,2,3-triazole-4-carboxylate - ≥96% , CAS No.40594-98-7

CAS: 40594-98-7 Cat. No.: E193275 Molecular Weight: 141.13 EC Number: 832-095-7

GRADE & PURITY ≥96%

Synonyms

AKOS027404018 | DTXSID30423546 | FT-0653257 | SCHEMBL561752 | DS-16918 | ethyl 1H-triazole-4-carboxylate | 1H-1,2,3-Triazole-5-carboxylic Acid Ethyl Ester | 4-ethoxycarbonyl-2h-1,2,3-triazole | AKOS007930815 | ethyl 2H-1,2,3-triazole-4-carboxylate | 1H-1,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS027404018 | DTXSID30423546 | FT-0653257 | SCHEMBL561752 | DS-16918 | ethyl 1H-triazole-4-carboxylate | 1H-1, 2, 3-Triazole-5-carboxylic Acid Ethyl Ester | 4-ethoxycarbonyl-2h-1, 2, 3-triazole | AKOS007930815 | ethyl 2H-1, 2, 3-triazole-4-carboxylate | 1H-1,

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504764114
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764114
• Canonical Smiles: CCOC(=O)C1=NNN=C1
• IUPAC Name: ethyl 2H-triazole-4-carboxylate
• InChIKey: BMGCDMZWMQQHMI-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3O2/c1-2-10-5(9)4-3-6-8-7-4/h3H,2H2,1H3,(H,6,7,8)
• Isomeric SMILES: CCOC(=O)C1=NNN=C1
• Molecular Weight: 141.13
• Reaxy-Rn: 11101475
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11101475&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,3-triazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 141.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 141.054 Da
• Monoisotopic Mass: 141.054 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 128.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1