4-amino-N-tert-butyl-5-oxo-3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide

• ChemBase ID: 795846
• Molecular Formular: C10H19N5O2
• Molecular Mass: 241.29016
• Monoisotopic Mass: 241.15387487
• SMILES: n1(nc(n(c1=O)N)C(C)C)C(=O)NC(C)(C)C
• Canonical SMILES: CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)
• InChIKey: ORFPWVRKFLOQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-tert-butyl-5-oxo-3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide
• IUPAC Traditional name: 4-amino-N-tert-butyl-3-isopropyl-5-oxo-1,2,4-triazole-1-carboxamide
• Synonyms: 4-AMino-N-(tert-butyl)-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxaMide; 4-amino-5-oxo-3-propan-2-yl-n-tert-butyl-1,2,4-triazole-1-carboxamide

Database IDs

• CAS Number: 129909-90-6

CALCULATED PROPERTIES

• Acid pKa: 13.816054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9574977
• LogD (pH = 7.4): 0.9580131
• Log P: 0.95801985
• Molar Refractivity: 63.796 cm^3
• Polarizability: 24.195501 Å^3
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%