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

• ChemBase ID: 121316
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: n12c(nnc1cccc2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nnc2n1cccc2
• InChI: InChI=1S/C12H9N3O/c16-10-5-3-4-9(8-10)12-14-13-11-6-1-2-7-15(11)12/h1-8,16H
• InChIKey: DDKMEZZKGQJPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215669
• PubChem CID: 71308104

CALCULATED PROPERTIES

• Acid pKa: 9.461508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5200605
• LogD (pH = 7.4): 1.5165708
• Log P: 1.5203027
• Molar Refractivity: 73.2351 cm^3
• Polarizability: 23.274902 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true