methyl 3-hydroxy-1H-1,2,4-triazole-5-carboxylate

• ChemBase ID: 121115
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: n1c([nH]nc1O)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(n[nH]1)O
• InChI: InChI=1S/C4H5N3O3/c1-10-3(8)2-5-4(9)7-6-2/h1H3,(H2,5,6,7,9)
• InChIKey: AGPKBXZPKSLZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-1H-1,2,4-triazole-5-carboxylate
• IUPAC Traditional name: methyl 5-hydroxy-2H-1,2,4-triazole-3-carboxylate
• Synonyms: methyl 3-hydroxy-1H-1,2,4-triazole-5-carboxylate

Database IDs

• PubChem SID: 162215468
• PubChem CID: 1980094

CALCULATED PROPERTIES

• Acid pKa: 5.638962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08228834
• LogD (pH = 7.4): -1.2393223
• Log P: 0.14715272
• Molar Refractivity: 32.3489 cm^3
• Polarizability: 11.560277 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true