4-(2-methoxyethyl)-5-(2-phenylphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 231121
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1(c(nnc1COc1c(c2ccccc2)cccc1)S)CCOC
• Canonical SMILES: COCCn1c(COc2ccccc2c2ccccc2)nnc1S
• InChI: InChI=1S/C18H19N3O2S/c1-22-12-11-21-17(19-20-18(21)24)13-23-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,20,24)
• InChIKey: KBZXGECOQLQMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-5-(2-phenylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(2-methoxyethyl)-5-(2-phenylphenoxymethyl)-1,2,4-triazole-3-thiol
• 别名: 5-(Biphenyl-2-yloxymethyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03956510
• PubChem SID: 164287031
• PubChem CID: 2389215

理论计算性质

• Acid pKa: 7.8253145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1336834
• LogD (pH = 7.4): 3.0032642
• Log P: 3.1356754
• 摩尔折射率: 98.1913 cm^3
• 极化性: 38.53183 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.546

产品相关信息

• 纯度: 95%