3-methyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 725295
• 分子式: C14H13F3N6
• 平均质量: 322.2884296
• 单一同位素质量: 322.11537911
• SMILES: c1(n(nc(n1)C)c1ccc(C(F)(F)F)cc1)C(n1ncnc1)C
• Canonical SMILES: Cc1nn(c(n1)C(n1cncn1)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6/c1-9(22-8-18-7-19-22)13-20-10(2)21-23(13)12-5-3-11(4-6-12)14(15,16)17/h3-9H,1-2H3
• InChIKey: CTNBLBGRTHLGLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7183776
• LogD (pH = 7.4): 2.7186184
• Log P: 2.7186215
• 摩尔折射率: 90.7029 cm^3
• 极化性: 28.549114 Å^3
• 极化表面积: 61.42 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: 2.56
• LOG S: -3.74
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3