GRADE & PURITY ≥97%

Synonyms

1H-1,2,4-triazol-1-acetic acid ethyl ester | J-504637 | DTXSID801299343 | ethyl (1,2,4-triazol-1-yl)acetate | MFCD00215199 | AKOS002669482 | AC-11864 | Ethyl 1H-1,2,4-triazole-1-acetate | Ethyl 1H-1,2,4-triazol-1-ylacetate | [1,2,4]-triazol-1-ylacetic aci

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1H-1, 2, 4-triazol-1-acetic acid ethyl ester | J-504637 | DTXSID801299343 | ethyl (1, 2, 4-triazol-1-yl)acetate | MFCD00215199 | AKOS002669482 | AC-11864 | Ethyl 1H-1, 2, 4-triazole-1-acetate | Ethyl 1H-1, 2, 4-triazol-1-ylacetate | [1, 2, 4]-triazol-1-ylacetic aci

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759251
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759251
• Canonical Smiles: CCOC(=O)CN1C=NC=N1
• IUPAC Name: ethyl 2-(1,2,4-triazol-1-yl)acetate
• InChIKey: KOXLIKDTQXSKIE-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3O2/c1-2-11-6(10)3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
• Isomeric SMILES: CCOC(=O)CN1C=NC=N1
• Molecular Weight: 155.16
• Reaxy-Rn: 131419
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131419&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Triazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Azole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 155.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 155.069 Da
• Monoisotopic Mass: 155.069 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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