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

• ChemBase编号: 687520
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n1(c(nc(n1)CCOC)CSC)c1ccc(cc1)OC
• Canonical SMILES: COCCc1nc(n(n1)c1ccc(cc1)OC)CSC
• InChI: InChI=1S/C14H19N3O2S/c1-18-9-8-13-15-14(10-20-3)17(16-13)11-4-6-12(19-2)7-5-11/h4-7H,8-10H2,1-3H3
• InChIKey: MTPJPLYBBYWVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-[(methylthio)methyl]-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): 2.3615725
• LogD (pH = 7.4): 2.3615863
• Log P: 2.3615866
• 摩尔折射率: 82.7551 cm^3
• 极化性: 31.91616 Å^3
• 极化表面积: 49.17 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: 2.4
• LOG S: -3.39
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7