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

• ChemBase编号: 28082
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1(c(nnc1COc1c(cc(cc1)C)C)S)CC
• Canonical SMILES: CCn1c(COc2ccc(cc2C)C)nnc1S
• InChI: InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)8-17-11-6-5-9(2)7-10(11)3/h5-7H,4,8H2,1-3H3,(H,15,18)
• InChIKey: IHVOEPKVEULQPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968929
• PubChem SID: 160991389
• PubChem CID: 3163483

理论计算性质

• Acid pKa: 7.727293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.916586
• LogD (pH = 7.4): 2.7591577
• Log P: 2.9190764
• 摩尔折射率: 76.8426 cm^3
• 极化性: 28.572205 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false