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

• ChemBase编号: 410587
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1(c(ncn1)CCSC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCCc1ncnn1Cc1cccc(c1)OC
• InChI: InChI=1S/C13H17N3OS/c1-17-12-5-3-4-11(8-12)9-16-13(6-7-18-2)14-10-15-16/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: KYAHXFWUMFYMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(3-methoxybenzyl)-5-[2-(methylthio)ethyl]-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): 2.461989
• LogD (pH = 7.4): 2.4625885
• Log P: 2.4625962
• 摩尔折射率: 86.7332 cm^3
• 极化性: 28.628859 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.79
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6