1-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 687772
• 分子式: C11H8F3N7
• 平均质量: 295.2233296
• 单一同位素质量: 295.07932795
• SMILES: c1(n(ncn1)c1cc(C(F)(F)F)ccc1)Cn1nnnc1
• Canonical SMILES: FC(c1cccc(c1)n1ncnc1Cn1cnnn1)(F)F
• InChI: InChI=1S/C11H8F3N7/c12-11(13,14)8-2-1-3-9(4-8)21-10(15-6-17-21)5-20-7-16-18-19-20/h1-4,6-7H,5H2
• InChIKey: COFUIHBTRCSNDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4274397
• LogD (pH = 7.4): 1.4274979
• Log P: 1.4274986
• 摩尔折射率: 80.9837 cm^3
• 极化性: 24.235914 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.62
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4