1-benzyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 627659
• 分子式: C16H17N9S
• 平均质量: 367.43148
• 单一同位素质量: 367.13276259
• SMILES: n1c(nn(c1CSc1n(cnn1)C)Cc1ccccc1)Cn1ncnc1
• Canonical SMILES: Cn1cnnc1SCc1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C16H17N9S/c1-23-12-18-21-16(23)26-9-15-20-14(8-24-11-17-10-19-24)22-25(15)7-13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3
• InChIKey: YQTXNDICSDHFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-benzyl-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-benzyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0432739
• LogD (pH = 7.4): 1.043619
• Log P: 1.0436234
• 摩尔折射率: 125.336 cm^3
• 极化性: 37.13245 Å^3
• 极化表面积: 92.13 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 92.13 Å^2
• 可自由旋转的化学键: 7