5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole

• ChemBase编号: 630148
• 分子式: C11H9F3N6
• 平均质量: 282.2245696
• 单一同位素质量: 282.08407898
• SMILES: n1(c(nc(n1)C)c1cc2nn[nH]c2cc1)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)c1ccc2c(c1)nn[nH]2)CC(F)(F)F
• InChI: InChI=1S/C11H9F3N6/c1-6-15-10(20(18-6)5-11(12,13)14)7-2-3-8-9(4-7)17-19-16-8/h2-4H,5H2,1H3,(H,16,17,19)
• InChIKey: QJBZAVHEZLUNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-1,2,3-benzotriazole
• 别名: 5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.275901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4691336
• LogD (pH = 7.4): 2.4172633
• Log P: 2.4699008
• 摩尔折射率: 87.3117 cm^3
• 极化性: 24.627165 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.56
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3