2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetonitrile

• ChemBase编号: 82759
• 分子式: C9H8Cl2N6S
• 平均质量: 303.17102
• 单一同位素质量: 301.99082065
• SMILES: n1(c(nnc1SCC#N)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Cn1c(Cn2cnc(c2Cl)Cl)nnc1SCC#N
• InChI: InChI=1S/C9H8Cl2N6S/c1-16-6(14-15-9(16)18-3-2-12)4-17-5-13-7(10)8(17)11/h5H,3-4H2,1H3
• InChIKey: ADLAABSTMQZDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetonitrile
• IUPAC传统名: 2-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)acetonitrile
• 别名: 2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetonitrile

登记号

• MDL号: MFCD00204125
• PubChem SID: 162069878
• PubChem CID: 2779053

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6996491
• LogD (pH = 7.4): 0.701169
• Log P: 0.70118845
• 摩尔折射率: 74.0325 cm^3
• 极化性: 26.869871 Å^3
• 极化表面积: 72.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true