6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase编号: 231833
• 分子式: C10H7Cl2N3OS
• 平均质量: 288.15308
• 单一同位素质量: 286.96868822
• SMILES: [nH]1c(=O)c(n[nH]c1=S)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)Cc1n[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C10H7Cl2N3OS/c11-6-2-1-5(3-7(6)12)4-8-9(16)13-10(17)15-14-8/h1-3H,4H2,(H2,13,15,16,17)
• InChIKey: ZIRHQXZFHDVTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC传统名: 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
• 别名: 6-(3,4-Dichloro-benzyl)-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one

登记号

• MDL号: MFCD03983037
• PubChem SID: 164287743
• PubChem CID: 2367273

理论计算性质

• Acid pKa: 7.2887025
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0609212
• LogD (pH = 7.4): 2.73066
• Log P: 3.0676267
• 摩尔折射率: 70.834 cm^3
• 极化性: 27.305546 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.759

产品相关信息

• 纯度: 95%