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

• ChemBase ID: 60399
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: n12cc(ccc2nnc1N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2n(c1)c(N)nn2
• InChI: InChI=1S/C7H6N4O2/c8-7-10-9-5-2-1-4(6(12)13)3-11(5)7/h1-3H,(H2,8,10)(H,12,13)
• InChIKey: PYFBZFHVWCARRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103372
• PubChem SID: 162026140
• PubChem CID: 56760733

CALCULATED PROPERTIES

• Acid pKa: 3.6851182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6362033
• LogD (pH = 7.4): -4.0488133
• Log P: -1.1550977
• Molar Refractivity: 47.5825 cm^3
• Polarizability: 15.992714 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false