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

• ChemBase编号: 28007
• 分子式: C12H14ClN3OS
• 平均质量: 283.77706
• 单一同位素质量: 283.05461076
• SMILES: n1(c(nnc1S)C(Oc1c(ccc(c1)C)Cl)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(c1nnc(n1C)S)C)Cl
• InChI: InChI=1S/C12H14ClN3OS/c1-7-4-5-9(13)10(6-7)17-8(2)11-14-15-12(18)16(11)3/h4-6,8H,1-3H3,(H,15,18)
• InChIKey: VEICWCJHSJKSGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 669737-45-5
• MDL号: MFCD04054777
• PubChem SID: 160991314
• PubChem CID: 3429646

理论计算性质

• Acid pKa: 7.3460183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.215721
• LogD (pH = 7.4): 2.9108467
• Log P: 3.221656
• 摩尔折射率: 76.3515 cm^3
• 极化性: 28.71511 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