3-{5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}propanoic acid

• ChemBase ID: 124864
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n12c(nnc1CCC(=O)O)cccc2Cl
• Canonical SMILES: OC(=O)CCc1nnc2n1c(Cl)ccc2
• InChI: InChI=1S/C9H8ClN3O2/c10-6-2-1-3-7-11-12-8(13(6)7)4-5-9(14)15/h1-3H,4-5H2,(H,14,15)
• InChIKey: NPSUMCMFTVOQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}propanoic acid
• Synonyms: 3-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propanoic acid

Database IDs

• PubChem SID: 162219217
• PubChem CID: 52897344

CALCULATED PROPERTIES

• Acid pKa: 3.6321428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8195173
• LogD (pH = 7.4): -3.2733006
• Log P: -0.08454371
• Molar Refractivity: 56.2925 cm^3
• Polarizability: 20.474285 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true