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

• ChemBase编号: 376986
• 分子式: C11H12FN3S
• 平均质量: 237.2964832
• 单一同位素质量: 237.07359662
• SMILES: n1(c(ncn1)CSC)Cc1ccc(F)cc1
• Canonical SMILES: CSCc1ncnn1Cc1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3S/c1-16-7-11-13-8-14-15(11)6-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3
• InChIKey: SHGHIILLPGXNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 1-(4-fluorobenzyl)-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): 2.318347
• LogD (pH = 7.4): 2.3184
• Log P: 2.3184006
• 摩尔折射率: 75.8854 cm^3
• 极化性: 24.024035 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: 1.91
• LOG S: -2.56
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4