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

• ChemBase编号: 389437
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1(c(nc(n1)C)CSC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCc1nc(nn1Cc1cccc(c1)OC)C
• InChI: InChI=1S/C13H17N3OS/c1-10-14-13(9-18-3)16(15-10)8-11-5-4-6-12(7-11)17-2/h4-7H,8-9H2,1-3H3
• InChIKey: QUZNVFQSOMIVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-3-methyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-3-methyl-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 1-(3-methoxybenzyl)-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): 2.4745953
• LogD (pH = 7.4): 2.4746404
• Log P: 2.474641
• 摩尔折射率: 86.7566 cm^3
• 极化性: 28.629633 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.85
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5