Methyl-1H-1,2,4-triazole-3-carboxylate - ≥99% , CAS No.4928-88-5

CAS: 4928-88-5 Cat. No.: M111368 Molecular Weight: 127.1 EC Number: 610-451-0

GRADE & PURITY ≥99%

Synonyms

M2368 | DTXSID10370605 | AS-10771 | AKOS009143218 | CCG-321689 | HY-W007685 | A827695 | AM87007 | Methyl-1H-1,2,4-triazole-3-carboxylate | methyl1H-1,2,4-triazole-3-carboxylate | methyl 4H-1,2,4-triazole-3-carboxylate | SY015262 | 2,6-DIFLUORO-3-METHYLPHE

Storage

Room temperature

Shipped In

Normal

Overview

 Methyl-1H-1,2,4-triazole-3-carboxylate (1,2,4-Triazole-3-methylcarboxylate) may be used in the preparation of 1H-1,2,4-triazole-3-carbohydrazide. It may also be used in the synthesis of the following nucleoside analogues: 1-(2,2-dimethyl-6-trityloxymethyl-4,6a-dihydro-3aH-cyclopenta-1,3dioxol-4-yl)-1H-1,2,4-triazole-3-carboxylic acid methyl ester methyl 4,6-O-benzylidene-2-(methyl 1H-1,2,4-triazol-1-yl-3-carboxylate)-2-deoxy-<SC>D</SC>-altrohexopyranoside 1,5-anhydro-4,6-O-benzylidene-2-(methyl 1H-1,2,4-triazol-1-yl-3-carboxylate)-2-deoxy-<SC>D</SC>-altro-hexitol

Specifications

Synonyms

M2368 | DTXSID10370605 | AS-10771 | AKOS009143218 | CCG-321689 | HY-W007685 | A827695 | AM87007 | Methyl-1H-1, 2, 4-triazole-3-carboxylate | methyl1H-1, 2, 4-triazole-3-carboxylate | methyl 4H-1, 2, 4-triazole-3-carboxylate | SY015262 | 2, 6-DIFLUORO-3-METHYLPHE

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488192701
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192701
• Canonical Smiles: COC(=O)C1=NC=NN1
• IUPAC Name: methyl 1H-1,2,4-triazole-5-carboxylate
• InChIKey: QMPFMODFBNEYJH-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
• Isomeric SMILES: COC(=O)C1=NC=NN1
• WGK Germany: 3
• Alternate CAS: 2227213-13-8
• Molecular Weight: 127.1
• Reaxy-Rn: 775343
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775343&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 Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Methyl ester - 1,2,4-triazole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen 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

• Solubility: Methyl-1H-1,2,4-triazole-3-carboxylate can be synthesized from 5-amino-1,2,4-triazole-3-carboxylic acid via esterification with methanol. It is utilized as precursor for preparing the nucleoside analogue, Ribavirin.
• Melt Point(°C): 196-199°C
• Molecular Weight: 127.100 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 127.038 Da
• Monoisotopic Mass: 127.038 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 116.000
• 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