1-(pyridin-2-yl)-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 796351
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(nc(nc1)C(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)c1ncn(n1)c1ccccn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)7-10-5-12(11-7)6-3-1-2-4-9-6/h1-5H,(H,13,14)
• InChIKey: HPLFJBWLUZPHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-2-yl)-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-(Pyridin-2-yl)-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• CAS Number: 90220-88-5

CALCULATED PROPERTIES

• Acid pKa: 2.80076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7237804
• LogD (pH = 7.4): -2.5956728
• Log P: 0.7888237
• Molar Refractivity: 48.6675 cm^3
• Polarizability: 17.404263 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%