6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxylic acid

• ChemBase ID: 307547
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(c2ncc(C(=O)O)cc2)cnnc1
• Canonical SMILES: OC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-1-2-7(9-3-6)12-4-10-11-5-12/h1-5H,(H,13,14)
• InChIKey: WYIKCPUHGCYKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(1,2,4-triazol-4-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(4H-1,2,4-triazol-4-yl)nicotinic acid

Database IDs

• CAS Number: 924865-07-6
• MDL Number: MFCD09028405

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8869157
• LogD (pH = 7.4): -3.4492548
• Log P: -0.35032302
• Molar Refractivity: 59.6354 cm^3
• Polarizability: 17.399576 Å^3
• Polar Surface Area: 80.9 Å^2