5-(4-chloro-2-fluorophenyl)-1-ethyl-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 381648
• 分子式: C11H11ClFN3
• 平均质量: 239.6765432
• 单一同位素质量: 239.06255327
• SMILES: c1(nc(nn1CC)C)c1c(cc(cc1)Cl)F
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1F)Cl)C
• InChI: InChI=1S/C11H11ClFN3/c1-3-16-11(14-7(2)15-16)9-5-4-8(12)6-10(9)13/h4-6H,3H2,1-2H3
• InChIKey: SMXHQAYBNZFLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-fluorophenyl)-1-ethyl-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-2-fluorophenyl)-1-ethyl-3-methyl-1,2,4-triazole
• 别名: 5-(4-chloro-2-fluorophenyl)-1-ethyl-3-methyl-1H-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): 3.297411
• LogD (pH = 7.4): 3.2974415
• Log P: 3.2974417
• 摩尔折射率: 83.6313 cm^3
• 极化性: 23.456514 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.93
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2