3-propyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 533522
• 分子式: C12H12F3N3
• 平均质量: 255.2389896
• 单一同位素质量: 255.09833206
• SMILES: n1(c(nnc1)CCC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCc1nncn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3/c1-2-4-11-17-16-8-18(11)10-6-3-5-9(7-10)12(13,14)15/h3,5-8H,2,4H2,1H3
• InChIKey: GXZWONXWOXWYFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.921501
• LogD (pH = 7.4): 2.9219704
• Log P: 2.9219763
• 摩尔折射率: 73.8649 cm^3
• 极化性: 23.038927 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.8
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3