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

• ChemBase编号: 338806
• 分子式: C11H16N4OS2
• 平均质量: 284.40094
• 单一同位素质量: 284.07655315
• SMILES: n1c(n(nc1COCC)C)CSc1nc(cs1)C
• Canonical SMILES: CCOCc1nn(c(n1)CSc1scc(n1)C)C
• InChI: InChI=1S/C11H16N4OS2/c1-4-16-5-9-13-10(15(3)14-9)7-18-11-12-8(2)6-17-11/h6H,4-5,7H2,1-3H3
• InChIKey: QXQYTOQYCMFKJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9836684
• LogD (pH = 7.4): 1.9837158
• Log P: 1.9837164
• 摩尔折射率: 86.0812 cm^3
• 极化性: 28.329376 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.15
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6