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

• ChemBase编号: 495796
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: n1(c(nc(n1)Cn1ncnc1)CSC)c1c(OC)cccc1
• Canonical SMILES: CSCc1nc(nn1c1ccccc1OC)Cn1cncn1
• InChI: InChI=1S/C14H16N6OS/c1-21-12-6-4-3-5-11(12)20-14(8-22-2)17-13(18-20)7-19-10-15-9-16-19/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: RGJTUFBTRAJBQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6712253
• LogD (pH = 7.4): 1.6714399
• Log P: 1.6714426
• 摩尔折射率: 99.1787 cm^3
• 极化性: 33.0773 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.75
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6