5-[1-(2,3-dimethylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 28028
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1(c(nnc1S)C(Oc1c(c(ccc1)C)C)C)C
• Canonical SMILES: CC(c1nnc(n1C)S)Oc1cccc(c1C)C
• InChI: InChI=1S/C13H17N3OS/c1-8-6-5-7-11(9(8)2)17-10(3)12-14-15-13(18)16(12)4/h5-7,10H,1-4H3,(H,15,18)
• InChIKey: KGUXMBAOVJIPHT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 667413-82-3
• MDL号: MFCD04054673
• PubChem SID: 160991335
• PubChem CID: 3604581

理论计算性质

• Acid pKa: 7.863884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1292083
• LogD (pH = 7.4): 3.0083039
• Log P: 3.1310327
• 摩尔折射率: 76.5879 cm^3
• 极化性: 28.5725 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 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