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

• ChemBase ID: 118267
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1c(n[nH]c1CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C9H8N4O2/c14-8(15)5-7-11-9(13-12-7)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
• InChIKey: VUMDGYBTAWXDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 881939-76-0
• MDL Number: MFCD11054032; MFCD11058006
• PubChem SID: 162091157
• PubChem CID: 6852086

CALCULATED PROPERTIES

• Acid pKa: 3.8510468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0853865
• LogD (pH = 7.4): -2.5992725
• Log P: 0.37854078
• Molar Refractivity: 62.9585 cm^3
• Polarizability: 19.87192 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.048

Product Information

• Purity: 95+%