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

• ChemBase编号: 400708
• 分子式: C12H15N7S2
• 平均质量: 321.4244
• 单一同位素质量: 321.08303552
• SMILES: n1(c(nnc1C)SCCn1nnc(c1)c1nccs1)CC
• Canonical SMILES: CCn1c(SCCn2nnc(c2)c2nccs2)nnc1C
• InChI: InChI=1S/C12H15N7S2/c1-3-19-9(2)14-16-12(19)21-7-5-18-8-10(15-17-18)11-13-4-6-20-11/h4,6,8H,3,5,7H2,1-2H3
• InChIKey: JKHCVLFDPIUDQP-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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1,2,3-triazole
• 别名: 1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5682962
• LogD (pH = 7.4): 1.5687671
• Log P: 1.568773
• 摩尔折射率: 107.0378 cm^3
• 极化性: 31.960516 Å^3
• 极化表面积: 74.31 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: 1.93
• LOG S: -3.19
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6