4-amino-3-[(3-chlorophenyl)amino]-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase编号: 80355
• 分子式: C15H12ClN5OS
• 平均质量: 345.80668
• 单一同位素质量: 345.04510871
• SMILES: n1(c(nnc(c1=O)/C=C/c1cccs1)Nc1cccc(c1)Cl)N
• Canonical SMILES: Clc1cccc(c1)Nc1nnc(c(=O)n1N)/C=C/c1cccs1
• InChI: InChI=1S/C15H12ClN5OS/c16-10-3-1-4-11(9-10)18-15-20-19-13(14(22)21(15)17)7-6-12-5-2-8-23-12/h1-9H,17H2,(H,18,20)
• InChIKey: ZALJWDQCJZEZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-3-[(3-chlorophenyl)amino]-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC传统名: 4-amino-3-[(3-chlorophenyl)amino]-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-5-one
• 别名: 4-amino-3-(3-chloroanilino)-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one

登记号

• MDL号: MFCD01312204
• PubChem SID: 162067475
• PubChem CID: 5708676

理论计算性质

• Acid pKa: 19.431347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5714748
• LogD (pH = 7.4): 3.5717132
• Log P: 3.5717163
• 摩尔折射率: 93.6188 cm^3
• 极化性: 34.024574 Å^3
• 极化表面积: 83.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true