2-[1-benzyl-5-(4-sulfamoylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 496010
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: n1(c(nc(n1)CC(=O)N)c1ccc(S(=O)(=O)N)cc1)Cc1ccccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1ccccc1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H17N5O3S/c18-15(23)10-16-20-17(13-6-8-14(9-7-13)26(19,24)25)22(21-16)11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,23)(H2,19,24,25)
• InChIKey: DXBNILOYCWMIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-benzyl-5-(4-sulfamoylphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-benzyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{5-[4-(aminosulfonyl)phenyl]-1-benzyl-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.028798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6732346
• LogD (pH = 7.4): 1.6723317
• Log P: 1.6732637
• Molar Refractivity: 118.7983 cm^3
• Polarizability: 38.063576 Å^3
• Polar Surface Area: 133.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -2.64
• Polar Surface Area: 133.96 Å^2
• Rotatable Bonds: 6