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

• ChemBase编号: 231519
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)C(c1ccccc1)C
• Canonical SMILES: CCc1ccc(cc1)OCc1nnc(n1C(c1ccccc1)C)S
• InChI: InChI=1S/C19H21N3OS/c1-3-15-9-11-17(12-10-15)23-13-18-20-21-19(24)22(18)14(2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,21,24)
• InChIKey: IBSFSHXLBJKTIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03653130
• PubChem SID: 164287429
• PubChem CID: 3762439

理论计算性质

• Acid pKa: 7.7736387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.632225
• LogD (pH = 7.4): 4.488084
• Log P: 4.634464
• 摩尔折射率: 100.6852 cm^3
• 极化性: 38.24765 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

• 熔点: 143 - 145°C
• 疏水性(logP): 4.536

产品相关信息

• 纯度: 95%