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

• ChemBase编号: 27978
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)CC
• Canonical SMILES: CCc1ccc(cc1)OCc1nnc(n1CC)S
• InChI: InChI=1S/C13H17N3OS/c1-3-10-5-7-11(8-6-10)17-9-12-14-15-13(18)16(12)4-2/h5-8H,3-4,9H2,1-2H3,(H,15,18)
• InChIKey: ITBHNGPSDUFBRH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 491647-36-0
• MDL号: MFCD02745535
• PubChem SID: 160991285
• PubChem CID: 862876

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.629217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.84711
• LogD (pH = 7.4): 2.6583488
• Log P: 2.8502238
• 摩尔折射率: 76.4024 cm^3
• 极化性: 28.647299 Å^3
• 极化表面积: 39.94 Å^2

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false