N-methyl-N-({4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)methanesulfonamide

• ChemBase编号: 733548
• 分子式: C12H13F3N4O2S
• 平均质量: 334.3174296
• 单一同位素质量: 334.07113134
• SMILES: c1(n(c2cc(C(F)(F)F)ccc2)cnn1)CN(S(=O)(=O)C)C
• Canonical SMILES: CN(S(=O)(=O)C)Cc1nncn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N4O2S/c1-18(22(2,20)21)7-11-17-16-8-19(11)10-5-3-4-9(6-10)12(13,14)15/h3-6,8H,7H2,1-2H3
• InChIKey: OXRMWABXFWRUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-({4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)methanesulfonamide
• 别名: N-methyl-N-({4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39024696
• LogD (pH = 7.4): 0.39030278
• Log P: 0.3903035
• 摩尔折射率: 85.9382 cm^3
• 极化性: 28.619982 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.19
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3