N-(3-fluorophenyl)-N-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]methanesulfonamide

• ChemBase ID: 576229
• Molecular Formular: C17H17FN4O2S
• Molecular Mass: 360.4058832
• Monoisotopic Mass: 360.10562502
• SMILES: c1(n(nc(n1)C)c1ccccc1)CN(S(=O)(=O)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)N(S(=O)(=O)C)Cc1nc(nn1c1ccccc1)C
• InChI: InChI=1S/C17H17FN4O2S/c1-13-19-17(22(20-13)15-8-4-3-5-9-15)12-21(25(2,23)24)16-10-6-7-14(18)11-16/h3-11H,12H2,1-2H3
• InChIKey: GEUKVLUVIXWAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-N-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]methanesulfonamide
• IUPAC Traditional name: N-(3-fluorophenyl)-N-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide
• Synonyms: N-(3-fluorophenyl)-N-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6754627
• LogD (pH = 7.4): 2.6754773
• Log P: 2.6754775
• Molar Refractivity: 93.9541 cm^3
• Polarizability: 36.544453 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -4.32
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4