3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propanoic acid

• ChemBase ID: 123540
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n12c(nnc1CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCc1nnc2n1cccc2
• InChI: InChI=1S/C9H9N3O2/c13-9(14)5-4-8-11-10-7-3-1-2-6-12(7)8/h1-3,6H,4-5H2,(H,13,14)
• InChIKey: QGVSNCJYPULNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propanoic acid
• Synonyms: 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanoic acid

Database IDs

• PubChem SID: 162217893
• PubChem CID: 28804523

CALCULATED PROPERTIES

• Acid pKa: 3.9308872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8453912
• LogD (pH = 7.4): -3.4591615
• Log P: -0.37292987
• Molar Refractivity: 51.4866 cm^3
• Polarizability: 18.497341 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true