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

• ChemBase ID: 245685
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(c2nc(C(=O)O)ccc2)ncnc1
• Canonical SMILES: OC(=O)c1cccc(n1)n1cncn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(11-6)12-5-9-4-10-12/h1-5H,(H,13,14)
• InChIKey: UVPSZGAYEKCLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16697747
• PubChem SID: 164301595
• PubChem CID: 62253542

CALCULATED PROPERTIES

• Acid pKa: 3.6149862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1015605
• LogD (pH = 7.4): -2.5498428
• Log P: 0.6693919
• Molar Refractivity: 48.6346 cm^3
• Polarizability: 17.39546 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.014

Product Information

• Purity: 95%