3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase ID: 266280
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: n12cc(ccc2n[nH]c1=O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2n(c1)c(=O)[nH]n2
• InChI: InChI=1S/C7H5N3O3/c11-6(12)4-1-2-5-8-9-7(13)10(5)3-4/h1-3H,(H,9,13)(H,11,12)
• InChIKey: DXENZHFWUUZBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD18841538
• PubChem SID: 164322190
• PubChem CID: 22557442

CALCULATED PROPERTIES

• Acid pKa: 3.2299001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3268366
• LogD (pH = 7.4): -3.5195544
• Log P: -0.07765432
• Molar Refractivity: 42.7442 cm^3
• Polarizability: 15.448804 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%