2,3,3-trichloro-N-{5-[(2-chloro-6-nitrophenyl)sulfanyl]-1H-1,2,4-triazol-3-yl}prop-2-enamide

• ChemBase编号: 79180
• 分子式: C11H5Cl4N5O3S
• 平均质量: 429.0661
• 单一同位素质量: 426.88672077
• SMILES: n1c([nH]nc1NC(=O)C(=C(Cl)Cl)Cl)Sc1c(cccc1[N+](=O)[O-])Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1n[nH]c(n1)Sc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H5Cl4N5O3S/c12-4-2-1-3-5(20(22)23)7(4)24-11-17-10(18-19-11)16-9(21)6(13)8(14)15/h1-3H,(H2,16,17,18,19,21)
• InChIKey: ZHKOCHWBZBGWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N-{5-[(2-chloro-6-nitrophenyl)sulfanyl]-1H-1,2,4-triazol-3-yl}prop-2-enamide
• IUPAC传统名: 2,3,3-trichloro-N-{5-[(2-chloro-6-nitrophenyl)sulfanyl]-1H-1,2,4-triazol-3-yl}prop-2-enamide
• 别名: N1-{5-[(2-chloro-6-nitrophenyl)thio]-1H-1,2,4-triazol-3-yl}-2,3,3-trichloroacrylamide

登记号

• MDL号: MFCD00109941
• PubChem SID: 162043943
• PubChem CID: 3770456

理论计算性质

• Acid pKa: 7.017663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.811341
• LogD (pH = 7.4): 4.3158975
• Log P: 4.8240085
• 摩尔折射率: 107.854 cm^3
• 极化性: 35.17298 Å^3
• 极化表面积: 116.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true