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

• ChemBase编号: 565582
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: n1(c(nc(n1)C)CSC)c1c(OC)cccc1
• Canonical SMILES: CSCc1nc(nn1c1ccccc1OC)C
• InChI: InChI=1S/C12H15N3OS/c1-9-13-12(8-17-3)15(14-9)10-6-4-5-7-11(10)16-2/h4-7H,8H2,1-3H3
• InChIKey: NPLGCWFFUVGTSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4003565
• LogD (pH = 7.4): 2.4003758
• Log P: 2.400376
• 摩尔折射率: 71.6023 cm^3
• 极化性: 27.548271 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.06
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4