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

• ChemBase编号: 249416
• 分子式: C11H14N4OS
• 平均质量: 250.32006
• 单一同位素质量: 250.08883209
• SMILES: n1(c(nnc1COc1c(cc(cc1)C)C)S)N
• Canonical SMILES: Cc1ccc(c(c1)C)OCc1nnc(n1N)S
• InChI: InChI=1S/C11H14N4OS/c1-7-3-4-9(8(2)5-7)16-6-10-13-14-11(17)15(10)12/h3-5H,6,12H2,1-2H3,(H,14,17)
• InChIKey: CKKNRSAFAAAFSE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 117480-89-4
• MDL号: MFCD06655792
• PubChem SID: 164305326
• PubChem CID: 4962367

理论计算性质

• Acid pKa: 7.5132966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3689244
• LogD (pH = 7.4): 1.1372881
• Log P: 1.3729934
• 摩尔折射率: 73.0921 cm^3
• 极化性: 26.113537 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 2.392

产品相关信息

• 纯度: 95%