3-methyl-5-(2H-1,2,3-triazol-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 708387
• 分子式: C13H11F3N6O
• 平均质量: 324.2612496
• 单一同位素质量: 324.09464366
• SMILES: c1(n(nc(n1)C)c1ccc(OC(F)(F)F)cc1)Cn1nccn1
• Canonical SMILES: Cc1nn(c(n1)Cn1nccn1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H11F3N6O/c1-9-19-12(8-21-17-6-7-18-21)22(20-9)10-2-4-11(5-3-10)23-13(14,15)16/h2-7H,8H2,1H3
• InChIKey: XCWJJKAJGOOBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2H-1,2,3-triazol-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-(1,2,3-triazol-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
• 别名: 2-({3-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-2H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.133099
• LogD (pH = 7.4): 3.1331348
• Log P: 3.1331353
• 摩尔折射率: 83.0601 cm^3
• 极化性: 27.506124 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.67
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5