5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 233861
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: n1(c(nnc1COc1c(cccc1C)C)S)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)COc1c(C)cccc1C
• InChI: InChI=1S/C17H17N3OS/c1-12-7-6-8-13(2)16(12)21-11-15-18-19-17(22)20(15)14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H,19,22)
• InChIKey: LWXUOBXLPCBGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-4-phenyl-1,2,4-triazole-3-thiol
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 64013-53-2
• MDL号: MFCD04379930
• PubChem SID: 164289771
• PubChem CID: 978233

理论计算性质

• Acid pKa: 7.914533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6563673
• LogD (pH = 7.4): 3.545829
• Log P: 3.658
• 摩尔折射率: 102.1909 cm^3
• 极化性: 35.2539 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): 4.315

产品相关信息

• 纯度: 95%