4-amino-3-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 5697
• 分子式: C9H10N4S
• 平均质量: 206.2675
• 单一同位素质量: 206.06261734
• SMILES: Nn1c(=S)[nH]nc1c1ccccc1C
• Canonical SMILES: Cc1ccccc1c1n[nH]c(=S)n1N
• InChI: InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
• InChIKey: CUEYNOAJNUCBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-3-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 4-amino-5-(2-methylphenyl)-2H-1,2,4-triazole-3-thione
• 别名: 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

登记号

• PubChem SID: 99444540; 160969124
• PubChem CID: 2405215

理论计算性质

JChem

• Acid pKa: 7.504928
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.394191
• LogD (pH = 7.4): 2.174225
• Log P: 2.4011314
• 摩尔折射率: 61.3523 cm^3
• 极化性: 22.905434 Å^3
• 极化表面积: 53.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -2.84
• 溶解度: 2.96e-01 g/l

详细说明

DrugBank - DB08069

Drug information: experimental