3-(pyridin-2-yl)-3H-1,2,4-triazole-5-carboxylic acid

• ChemBase ID: 239772
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: C1(=NC(N=N1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=NC(N=N1)c1ccccn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)7-10-6(11-12-7)5-3-1-2-4-9-5/h1-4,6H,(H,13,14)
• InChIKey: XWHHBSAWFFUYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-3H-1,2,4-triazole-5-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-2-yl)-5H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 3-(pyridin-2-yl)-3H-1,2,4-triazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09959853
• PubChem SID: 164295682
• PubChem CID: 71756450

CALCULATED PROPERTIES

• Acid pKa: 2.3421028
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3276174
• LogD (pH = 7.4): -2.9241257
• Log P: -0.3952226
• Molar Refractivity: 45.0819 cm^3
• Polarizability: 17.268547 Å^3
• Polar Surface Area: 87.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.657

Product Information

• Purity: 95%