3-phenyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

• ChemBase ID: 33595
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: c12n(c(nn2)c2ccccc2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccn2c1nnc2c1ccccc1
• InChI: InChI=1S/C13H9N3O2/c17-13(18)10-7-4-8-16-11(14-15-12(10)16)9-5-2-1-3-6-9/h1-8H,(H,17,18)
• InChIKey: ZNVURTOLFBBGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 3-phenyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
• Synonyms: 3-Phenyl[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

Database IDs

• CAS Number: 1082193-69-8
• MDL Number: MFCD07376951
• PubChem SID: 160996902
• PubChem CID: 25219296

CALCULATED PROPERTIES

• Acid pKa: 3.3746195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6405466
• LogD (pH = 7.4): -1.9302776
• Log P: 1.3029991
• Molar Refractivity: 78.5104 cm^3
• Polarizability: 25.004702 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false