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

• ChemBase ID: 33608
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: n12c(c(C(=O)O)ccc2)nnc1NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1nnc2n1cccc2C(=O)O
• InChI: InChI=1S/C12H14N4O3/c1-12(2,3)10(19)13-11-15-14-8-7(9(17)18)5-4-6-16(8)11/h4-6H,1-3H3,(H,17,18)(H,13,15,19)
• InChIKey: RGCJOFDDYORSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026878
• PubChem SID: 160996915
• PubChem CID: 25219304

CALCULATED PROPERTIES

• Acid pKa: 3.3619864
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94637316
• LogD (pH = 7.4): -2.2391179
• Log P: 1.1781775
• Molar Refractivity: 71.4475 cm^3
• Polarizability: 25.24533 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false