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

• ChemBase ID: 123622
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n12c(nnc1CCCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCCc1nnc2n1cccc2
• InChI: InChI=1S/C10H11N3O2/c14-10(15)6-3-5-9-12-11-8-4-1-2-7-13(8)9/h1-2,4,7H,3,5-6H2,(H,14,15)
• InChIKey: UHLKIVSJCCBXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217975
• PubChem CID: 17596834

CALCULATED PROPERTIES

• Acid pKa: 4.046062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2860103
• LogD (pH = 7.4): -2.9478507
• Log P: 0.08365866
• Molar Refractivity: 56.0876 cm^3
• Polarizability: 20.325596 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true