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

• ChemBase ID: 28530
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(c2cc(C(=O)O)ccn2)cnnc1
• Canonical SMILES: OC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-1-2-9-7(3-6)12-4-10-11-5-12/h1-5H,(H,13,14)
• InChIKey: SXTXKDSUUOPOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890095-26-8
• MDL Number: MFCD08142651
• PubChem SID: 160991837
• PubChem CID: 8027134

CALCULATED PROPERTIES

• Acid pKa: 3.6057396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0974445
• LogD (pH = 7.4): -3.5370834
• Log P: -0.18967335
• Molar Refractivity: 59.6354 cm^3
• Polarizability: 17.399757 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false