4-[3-(dimethylamino)propyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione dihydrochloride

• ChemBase编号: 269559
• 分子式: C8H18Cl2N4S
• 平均质量: 273.22632
• 单一同位素质量: 272.06292296
• SMILES: n1(c(=S)[nH]nc1C)CCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCn1c(C)n[nH]c1=S)C.Cl.Cl
• InChI: InChI=1S/C8H16N4S.2ClH/c1-7-9-10-8(13)12(7)6-4-5-11(2)3;;/h4-6H2,1-3H3,(H,10,13);2*1H
• InChIKey: OEPAAFYODQDUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethylamino)propyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione dihydrochloride
• IUPAC传统名: 4-[3-(dimethylamino)propyl]-5-methyl-2H-1,2,4-triazole-3-thione dihydrochloride
• 别名: 4-[3-(dimethylamino)propyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione dihydrochloride

登记号

• MDL号: MFCD16990661
• PubChem SID: 164325469
• PubChem CID: 50988357

理论计算性质

• Acid pKa: 7.7852077
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.333865
• LogD (pH = 7.4): -0.7241132
• Log P: -0.4096428
• 摩尔折射率: 58.9377 cm^3
• 极化性: 22.706247 Å^3
• 极化表面积: 30.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 249 - 251°C
• 疏水性(logP): -1.615

产品相关信息

• 纯度: 95%