N-{4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide

• ChemBase ID: 687356
• Molecular Formular: C13H15F3N4O2S
• Molecular Mass: 348.3440096
• Monoisotopic Mass: 348.0867814
• SMILES: n1(c(nc(n1)C)c1ccc(NS(=O)(=O)CC)cc1)CC(F)(F)F
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C13H15F3N4O2S/c1-3-23(21,22)19-11-6-4-10(5-7-11)12-17-9(2)18-20(12)8-13(14,15)16/h4-7,19H,3,8H2,1-2H3
• InChIKey: LIZCQGHIAYNDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl}ethanesulfonamide
• Synonyms: N-{4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2113276
• LogD (pH = 7.4): 2.2078924
• Log P: 2.2114558
• Molar Refractivity: 100.8672 cm^3
• Polarizability: 30.27852 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.16
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5