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

• ChemBase ID: 261792
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1(nn[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]nn1
• InChI: InChI=1S/C4H5N3O2/c1-9-4(8)3-2-5-7-6-3/h2H,1H3,(H,5,6,7)
• InChIKey: FZXQUCUWEZQIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4967-77-5
• MDL Number: MFCD12912989
• PubChem SID: 164317702
• PubChem CID: 5245764

CALCULATED PROPERTIES

• Acid pKa: 6.424776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.037468676
• LogD (pH = 7.4): -0.90361106
• Log P: 0.085881256
• Molar Refractivity: 29.7557 cm^3
• Polarizability: 10.849938 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%; 95+%