1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 84408
• 分子式: C9H8Cl2N6OS
• 平均质量: 319.17042
• 单一同位素质量: 317.98573527
• SMILES: [nH]1c(nnc1SC)NC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: CSc1nnc([nH]1)NC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C9H8Cl2N6OS/c1-19-9-15-7(16-17-9)14-8(18)12-4-2-5(10)13-6(11)3-4/h2-3H,1H3,(H3,12,13,14,15,16,17,18)
• InChIKey: UVPCMDDFWSRJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea
• 别名: N-(2,6-dichloro-4-pyridyl)-N'-[5-(methylthio)-4H-1,2,4-triazol-3-yl]urea

登记号

• MDL号: MFCD00207345
• PubChem SID: 162071524
• PubChem CID: 2782056

理论计算性质

• Acid pKa: 6.7534614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4465437
• LogD (pH = 7.4): 1.9197232
• Log P: 2.467222
• 摩尔折射率: 80.5046 cm^3
• 极化性: 28.132658 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true