6-(2,5-dichlorothiophen-3-yl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase编号: 250840
• 分子式: C7H3Cl2N3OS2
• 平均质量: 280.15422
• 单一同位素质量: 278.90945909
• SMILES: c1(c2n[nH]c(=S)[nH]c2=O)c(sc(c1)Cl)Cl
• Canonical SMILES: Clc1sc(c(c1)c1n[nH]c(=S)[nH]c1=O)Cl
• InChI: InChI=1S/C7H3Cl2N3OS2/c8-3-1-2(5(9)15-3)4-6(13)10-7(14)12-11-4/h1H,(H2,10,12,13,14)
• InChIKey: GTGRYVBHPXBCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dichlorothiophen-3-yl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC传统名: 6-(2,5-dichlorothiophen-3-yl)-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
• 别名: 6-(2,5-dichlorothien-3-yl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one

登记号

• MDL号: MFCD07689455
• PubChem SID: 164306750
• PubChem CID: 7063890

理论计算性质

• Acid pKa: 7.2147355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.994564
• LogD (pH = 7.4): 2.6265635
• Log P: 3.002501
• 摩尔折射率: 61.8037 cm^3
• 极化性: 24.337177 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 203 - 205°C
• 疏水性(logP): 0.363

产品相关信息

• 纯度: 95%