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

• ChemBase ID: 28531
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(c2c(C(=O)O)cccn2)cnnc1
• Canonical SMILES: OC(=O)c1cccnc1n1cnnc1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-9-7(6)12-4-10-11-5-12/h1-5H,(H,13,14)
• InChIKey: CHBXRXHJEHBOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09972038
• PubChem SID: 160991838
• PubChem CID: 28307718

CALCULATED PROPERTIES

• Acid pKa: 3.789918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9824803
• LogD (pH = 7.4): -4.557089
• Log P: -1.4143555
• Molar Refractivity: 59.6354 cm^3
• Polarizability: 17.404716 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