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

• ChemBase ID: 58269
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: n12c(c(C(=O)O)ccc2)nnc1NC(=O)CC(C)(C)C
• Canonical SMILES: O=C(Nc1nnc2n1cccc2C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C13H16N4O3/c1-13(2,3)7-9(18)14-12-16-15-10-8(11(19)20)5-4-6-17(10)12/h4-6H,7H2,1-3H3,(H,19,20)(H,14,16,18)
• InChIKey: JSBSUEZTYBZSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14585285
• PubChem SID: 162063032
• PubChem CID: 46318320

CALCULATED PROPERTIES

• Acid pKa: 3.3620026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0137218
• LogD (pH = 7.4): -2.3058436
• Log P: 1.1108118
• Molar Refractivity: 75.9967 cm^3
• Polarizability: 27.071304 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false