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

• ChemBase ID: 265094
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(c2cc(C(=O)O)ccn2)ncnc1
• Canonical SMILES: OC(=O)c1ccnc(c1)n1cncn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-1-2-10-7(3-6)12-5-9-4-11-12/h1-5H,(H,13,14)
• InChIKey: NTTPOXNTFBISRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11128547
• PubChem SID: 164321004
• PubChem CID: 18422076

CALCULATED PROPERTIES

• Acid pKa: 3.5889196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5045207
• LogD (pH = 7.4): -2.9418502
• Log P: 0.2866159
• Molar Refractivity: 49.0066 cm^3
• Polarizability: 17.390383 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): -0.193

Product Information

• Purity: 95%