2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid

• ChemBase ID: 123719
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1c(n[nH]c1CC(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)c1ccccn1
• InChI: InChI=1S/C9H8N4O2/c14-8(15)5-7-11-9(13-12-7)6-3-1-2-4-10-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
• InChIKey: KQTLWBITNHOPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid
• IUPAC Traditional name: [5-(pyridin-2-yl)-2H-1,2,4-triazol-3-yl]acetic acid
• Synonyms: 2-(3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl)acetic acid

Database IDs

• PubChem SID: 162218072
• PubChem CID: 26316617

CALCULATED PROPERTIES

• Acid pKa: 3.7170687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59430814
• LogD (pH = 7.4): -2.1606438
• Log P: 1.189234
• Molar Refractivity: 62.5865 cm^3
• Polarizability: 19.88125 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true