5-Amino-1H-[1,2,4]-triazole-3-carboxylic acid methyl ester - ≥96% , CAS No.3641-14-3

CAS: 3641-14-3 Cat. No.: A138743 Molecular Weight: 142.12 EC Number: 222-869-7

GRADE & PURITY ≥96%

Synonyms

4-fluoro-alpha,alpha,alpha-trifluoroacetophenone | 5-Amino-1H-1,2,4-triazole-3-carboxylic acid methyl ester | F0848-0390 | 5-Amino-1H-[1,2,4]-triazole-3-carboxylic acid methyl ester | 5-Amino-1H-[1,2,4]triazole-3-carboxylic acid methyl ester | MFCD0029719

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-fluoro-alpha, alpha, alpha-trifluoroacetophenone | 5-Amino-1H-1, 2, 4-triazole-3-carboxylic acid methyl ester | F0848-0390 | 5-Amino-1H-[1, 2, 4]-triazole-3-carboxylic acid methyl ester | 5-Amino-1H-[1, 2, 4]triazole-3-carboxylic acid methyl ester | MFCD0029719

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488185386
• Canonical Smiles: COC(=O)C1=NC(=NN1)N
• IUPAC Name: methyl 3-amino-1H-1,2,4-triazole-5-carboxylate
• InChIKey: OSZNPKRMPBUQLB-UHFFFAOYSA-N
• INCHI: 1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)
• Isomeric SMILES: COC(=O)C1=NC(=NN1)N
• WGK Germany: 3
• Molecular Weight: 142.12
• Reaxy-Rn: 608090
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608090&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: Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-triazole - Methyl ester - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - 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

• Melt Point(°C): 218-222°C
• Molecular Weight: 142.120 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 142.049 Da
• Monoisotopic Mass: 142.049 Da
• Topological Polar Surface Area: 93.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• 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