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

• ChemBase ID: 309935
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c12c(C(=O)O)cccn1cnn2
• Canonical SMILES: OC(=O)c1cccn2c1nnc2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-2-1-3-10-4-8-9-6(5)10/h1-4H,(H,11,12)
• InChIKey: QPQQKUFWIVLPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1216218-95-9
• MDL Number: MFCD07377043

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.665915
• LogD (pH = 7.4): -3.9551733
• Log P: -0.7499473
• Molar Refractivity: 43.4088 cm^3
• Polarizability: 14.835253 Å^3
• Polar Surface Area: 67.49 Å^2