6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxylic acid

• ChemBase ID: 307546
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(c2nc(C(=O)O)ccc2)cnnc1
• Canonical SMILES: OC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(11-6)12-4-9-10-5-12/h1-5H,(H,13,14)
• InChIKey: YTGGSAPHQNMVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(1,2,4-triazol-4-yl)pyridine-2-carboxylic acid
• Synonyms: 6-(4H-1,2,4-triazol-4-yl)-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 1060796-15-7
• MDL Number: MFCD11053897

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7030163
• LogD (pH = 7.4): -3.1378365
• Log P: -0.6404213
• Molar Refractivity: 59.2634 cm^3
• Polarizability: 17.404816 Å^3
• Polar Surface Area: 80.9 Å^2