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

• ChemBase编号: 542144
• 分子式: C12H16N8S
• 平均质量: 304.37404
• 单一同位素质量: 304.12186355
• SMILES: n1(c(nnc1C)SCCn1nnc(c1)c1ncc[nH]1)CC
• Canonical SMILES: CCn1c(SCCn2nnc(c2)c2ncc[nH]2)nnc1C
• InChI: InChI=1S/C12H16N8S/c1-3-20-9(2)15-17-12(20)21-7-6-19-8-10(16-18-19)11-13-4-5-14-11/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
• InChIKey: AKTPQSYVAAADHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(1H-imidazol-2-yl)-1,2,3-triazole
• 别名: 1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 10.964738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70035785
• LogD (pH = 7.4): 0.7900954
• Log P: 0.7915102
• 摩尔折射率: 104.7842 cm^3
• 极化性: 30.959177 Å^3
• 极化表面积: 90.1 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: 1
• Log P: 0.57
• LOG S: -1.91
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6