5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230403
• 分子式: C16H20ClN3OS
• 平均质量: 337.8675
• 单一同位素质量: 337.10156096
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)C)S)C1CCCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C16H20ClN3OS/c1-11-9-12(17)7-8-14(11)21-10-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3,(H,19,22)
• InChIKey: LVMPLXRDTPIULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-1,2,4-triazole-3-thiol
• 别名: 5-(4-Chloro-2-methyl-phenoxymethyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03655054
• PubChem SID: 164286313
• PubChem CID: 2383099

理论计算性质

• Acid pKa: 7.5304365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4482636
• LogD (pH = 7.4): 4.223361
• Log P: 4.4521623
• 摩尔折射率: 92.8718 cm^3
• 极化性: 35.315914 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.814

产品相关信息

• 纯度: 95%