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

• ChemBase编号: 455851
• 分子式: C8H10N4S2
• 平均质量: 226.3218
• 单一同位素质量: 226.03468834
• SMILES: n1c([nH]nc1C)CSc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)SCc1[nH]nc(n1)C
• InChI: InChI=1S/C8H10N4S2/c1-5-3-13-8(9-5)14-4-7-10-6(2)11-12-7/h3H,4H2,1-2H3,(H,10,11,12)
• InChIKey: JZPDUYWKDGYRNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.747607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8275603
• LogD (pH = 7.4): 1.8093809
• Log P: 1.8279152
• 摩尔折射率: 59.6632 cm^3
• 极化性: 22.111475 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3