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

• ChemBase编号: 27953
• 分子式: C11H13N3OS
• 平均质量: 235.30542
• 单一同位素质量: 235.07793305
• SMILES: n1(c(nnc1COc1cc(ccc1)C)S)C
• Canonical SMILES: Cc1cccc(c1)OCc1nnc(n1C)S
• InChI: InChI=1S/C11H13N3OS/c1-8-4-3-5-9(6-8)15-7-10-12-13-11(16)14(10)2/h3-6H,7H2,1-2H3,(H,13,16)
• InChIKey: HZJIGTYKEDVFHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 667437-40-3
• MDL号: MFCD03900678
• PubChem SID: 160991260
• PubChem CID: 3757076

理论计算性质

• Acid pKa: 7.718365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0463042
• LogD (pH = 7.4): 1.8862075
• Log P: 2.048847
• 摩尔折射率: 67.0528 cm^3
• 极化性: 24.969116 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