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

• ChemBase编号: 705060
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(nc(n(n1)Cc1ccc(cc1)C)CCSC)Cn1ncnc1
• Canonical SMILES: CSCCc1nc(nn1Cc1ccc(cc1)C)Cn1cncn1
• InChI: InChI=1S/C16H20N6S/c1-13-3-5-14(6-4-13)9-22-16(7-8-23-2)19-15(20-22)10-21-12-17-11-18-21/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: ZWDMEXZPDVUHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-methylbenzyl)-5-[2-(methylthio)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8614945
• LogD (pH = 7.4): 2.8618336
• Log P: 2.8618379
• 摩尔折射率: 117.512 cm^3
• 极化性: 35.160095 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.14
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7