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

• ChemBase编号: 27957
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)CC
• Canonical SMILES: CCn1c(COc2ccc(cc2)C)nnc1S
• InChI: InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)8-16-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,17)
• InChIKey: GNAJXKMTYGQCMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 335215-56-0
• MDL号: MFCD01808688
• PubChem SID: 160991264
• PubChem CID: 769947

理论计算性质

• Acid pKa: 7.6353416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4025846
• LogD (pH = 7.4): 2.2159107
• Log P: 2.4056551
• 摩尔折射率: 71.8014 cm^3
• 极化性: 26.807798 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): 2.609

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%