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

• ChemBase编号: 477887
• 分子式: C10H9F2N3S
• 平均质量: 241.2603664
• 单一同位素质量: 241.04852474
• SMILES: n1(c(ncn1)CSC)c1cc(c(cc1)F)F
• Canonical SMILES: CSCc1ncnn1c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H9F2N3S/c1-16-5-10-13-6-14-15(10)7-2-3-8(11)9(12)4-7/h2-4,6H,5H2,1H3
• InChIKey: OVEIYNYIVNIKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-difluorophenyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 1-(3,4-difluorophenyl)-5-[(methylthio)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): 2.3945642
• LogD (pH = 7.4): 2.3945875
• Log P: 2.394588
• 摩尔折射率: 60.9475 cm^3
• 极化性: 22.651848 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: 2.24
• LOG S: -2.87
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3