methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 69420
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(nc(nc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ncn(n1)C
• InChI: InChI=1S/C5H7N3O2/c1-8-3-6-4(7-8)5(9)10-2/h3H,1-2H3
• InChIKey: NKPPQSVPTZHGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: methyl 1-methyl-1,2,4-triazole-3-carboxylate
• Synonyms: Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate

Database IDs

• CAS Number: 57031-66-0
• MDL Number: MFCD13191558
• PubChem SID: 162035146
• PubChem CID: 19778899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0028529062
• LogD (pH = 7.4): -0.0028524376
• Log P: -0.0028524317
• Molar Refractivity: 45.8217 cm^3
• Polarizability: 12.583645 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%