N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide

• ChemBase ID: 857400
• Molecular Formular: C13H19N5O3S2
• Molecular Mass: 357.45166
• Monoisotopic Mass: 357.09293149
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H19N5O3S2/c1-10(2)18-9-14-16-11(18)8-17(3)12(19)7-15-23(20,21)13-5-4-6-22-13/h4-6,9-10,15H,7-8H2,1-3H3
• InChIKey: AGWVEGHHGBNXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(thiophene-2-sulfonamido)acetamide
• Synonyms: N~1~-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N~1~-methyl-N~2~-(2-thienylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41675794
• LogD (pH = 7.4): -0.43243343
• Log P: -0.41643965
• Molar Refractivity: 88.2532 cm^3
• Polarizability: 33.98734 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.32
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6