[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

• ChemBase ID: 63397
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1c2nncn2ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-1-2-10-4-8-9-6(10)3-5/h1-4H,(H,11,12)
• InChIKey: KCHKSYJWFMYPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
• IUPAC Traditional name: [1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
• Synonyms: [1,2,4]Triazolo[4,3-a]pyridine-7-carboxylic acid

Database IDs

• CAS Number: 1234616-66-0
• MDL Number: MFCD17015978
• PubChem SID: 162029136
• PubChem CID: 57415877

CALCULATED PROPERTIES

• Acid pKa: 3.517233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.542014
• LogD (pH = 7.4): -3.920801
• Log P: -0.73521554
• Molar Refractivity: 43.4088 cm^3
• Polarizability: 14.832474 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%