3-(benzylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase ID: 33547
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: n12c(nnc2ccc(c1)C(=O)O)NCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2n(c1)c(NCc1ccccc1)nn2
• InChI: InChI=1S/C14H12N4O2/c19-13(20)11-6-7-12-16-17-14(18(12)9-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,17)(H,19,20)
• InChIKey: XVMADBRFMHTYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-(benzylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-(Benzylamino)[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD12026860
• PubChem SID: 160996854
• PubChem CID: 25219276

CALCULATED PROPERTIES

• Acid pKa: 3.6506553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.61013013
• LogD (pH = 7.4): -2.0228307
• Log P: 0.9443933
• Molar Refractivity: 77.6885 cm^3
• Polarizability: 27.319242 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false