N-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzene-1-sulfonamide

• ChemBase ID: 640995
• Molecular Formular: C17H17FN4O2S
• Molecular Mass: 360.4058832
• Monoisotopic Mass: 360.10562502
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1C)S(=O)(=O)NCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H17FN4O2S/c1-12-9-14(7-8-15(12)18)25(23,24)19-11-17-20-16(21-22-17)10-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,20,21,22)
• InChIKey: IQXMPZTYLNCSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
• Synonyms: N-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.89424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4004521
• LogD (pH = 7.4): 3.3874044
• Log P: 3.400656
• Molar Refractivity: 94.5176 cm^3
• Polarizability: 35.78842 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -4.43
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5