1-(2-fluorophenyl)-3-methyl-5-[1-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 845934
• 分子式: C12H14FN3S
• 平均质量: 251.3230632
• 单一同位素质量: 251.08924668
• SMILES: n1(c(nc(n1)C)C(SC)C)c1c(F)cccc1
• Canonical SMILES: CSC(c1nc(nn1c1ccccc1F)C)C
• InChI: InChI=1S/C12H14FN3S/c1-8(17-3)12-14-9(2)15-16(12)11-7-5-4-6-10(11)13/h4-8H,1-3H3
• InChIKey: KMKLWQSJESGRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-3-methyl-5-[1-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-3-methyl-5-[1-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-3-methyl-5-[1-(methylthio)ethyl]-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): 3.26791
• LogD (pH = 7.4): 3.2679265
• Log P: 3.2679267
• 摩尔折射率: 69.8494 cm^3
• 极化性: 26.529596 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.49
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3