5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230378
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)OCc1nnc(n1CC(C)C)S
• InChI: InChI=1S/C15H21N3OS/c1-4-12-5-7-13(8-6-12)19-10-14-16-17-15(20)18(14)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)
• InChIKey: KTYIGDIYNKIKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-thiol
• 别名: 5-(4-Ethyl-phenoxymethyl)-4-isobutyl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03653125
• PubChem SID: 164286288
• PubChem CID: 2376172

理论计算性质

• Acid pKa: 7.7544436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7353778
• LogD (pH = 7.4): 3.5858495
• Log P: 3.7377188
• 摩尔折射率: 85.398 cm^3
• 极化性: 32.329983 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.916

产品相关信息

• 纯度: 95%