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

• ChemBase编号: 429356
• 分子式: C12H14FN3S
• 平均质量: 251.3230632
• 单一同位素质量: 251.08924668
• SMILES: n1(c(nc(n1)CCSC)C)c1c(F)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)C)c1ccccc1F
• InChI: InChI=1S/C12H14FN3S/c1-9-14-12(7-8-17-2)15-16(9)11-6-4-3-5-10(11)13/h3-6H,7-8H2,1-2H3
• InChIKey: ZFUCGLYRLQRFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-5-methyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-5-methyl-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-5-methyl-3-[2-(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): 3.1633692
• LogD (pH = 7.4): 3.1636662
• Log P: 3.16367
• 摩尔折射率: 69.9565 cm^3
• 极化性: 26.450169 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: 2.75
• LOG S: -3.38
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4