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

• ChemBase编号: 27959
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: n1(c(nnc1COc1cc(c(cc1)C)C)S)C
• Canonical SMILES: Cc1ccc(cc1C)OCc1nnc(n1C)S
• InChI: InChI=1S/C12H15N3OS/c1-8-4-5-10(6-9(8)2)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17)
• InChIKey: WNCGIBVZZUUYNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 332860-97-6
• MDL号: MFCD01204607
• PubChem SID: 160991266
• PubChem CID: 821210

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 7.659329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.55936
• LogD (pH = 7.4): 2.3806942
• Log P: 2.5622685
• 摩尔折射率: 72.094 cm^3
• 极化性: 26.73138 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false