4-[1-(2-fluoro-5-sulfamoylphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 553467
• Molecular Formular: C16H14FN5O3S
• Molecular Mass: 375.3774632
• Monoisotopic Mass: 375.08013855
• SMILES: n1(nc(nc1C)c1ccc(C(=O)N)cc1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1ccc(cc1n1nc(nc1C)c1ccc(cc1)C(=O)N)S(=O)(=O)N
• InChI: InChI=1S/C16H14FN5O3S/c1-9-20-16(11-4-2-10(3-5-11)15(18)23)21-22(9)14-8-12(26(19,24)25)6-7-13(14)17/h2-8H,1H3,(H2,18,23)(H2,19,24,25)
• InChIKey: MBCSEVMOFSZSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-fluoro-5-sulfamoylphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[1-(2-fluoro-5-sulfamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-{1-[5-(aminosulfonyl)-2-fluorophenyl]-5-methyl-1H-1,2,4-triazol-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.751035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4830213
• LogD (pH = 7.4): 1.4813313
• Log P: 1.4830964
• Molar Refractivity: 104.8983 cm^3
• Polarizability: 36.406197 Å^3
• Polar Surface Area: 133.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -3.12
• Polar Surface Area: 133.96 Å^2
• Rotatable Bonds: 4