3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 761987
• 分子式: C11H10F3N3O
• 平均质量: 257.2118096
• 单一同位素质量: 257.07759662
• SMILES: n1(c(nc(n1)C)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1nc(nc1C)C)(F)F
• InChI: InChI=1S/C11H10F3N3O/c1-7-15-8(2)17(16-7)9-3-5-10(6-4-9)18-11(12,13)14/h3-6H,1-2H3
• InChIKey: YGCJXPOTHFHVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
• 别名: 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6225355
• LogD (pH = 7.4): 3.6229413
• Log P: 3.6229463
• 摩尔折射率: 55.7292 cm^3
• 极化性: 21.913015 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.45
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3