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

• ChemBase ID: 253529
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(ncnc1)c1ncc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)n1cncn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-1-2-7(10-3-6)12-5-9-4-11-12/h1-5H,(H,13,14)
• InChIKey: NJFDCMZQICBBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00664355
• PubChem SID: 164309439
• PubChem CID: 4202640

CALCULATED PROPERTIES

• Acid pKa: 3.798672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3000953
• LogD (pH = 7.4): -2.8577209
• Log P: 0.40691268
• Molar Refractivity: 49.0066 cm^3
• Polarizability: 17.39022 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 341 - 343°C
• Hydrophobicity(logP): 0.323

Product Information

• Purity: 95%