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

• ChemBase ID: 80356
• Molecular Formular: C15H12ClN5OS
• Molecular Mass: 345.80668
• Monoisotopic Mass: 345.04510871
• SMILES: n1(c(nnc(c1=O)/C=C/c1cccs1)Nc1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)Nc1nnc(c(=O)n1N)/C=C/c1cccs1
• InChI: InChI=1S/C15H12ClN5OS/c16-10-3-5-11(6-4-10)18-15-20-19-13(14(22)21(15)17)8-7-12-2-1-9-23-12/h1-9H,17H2,(H,18,20)
• InChIKey: IJOHTGNPNHYXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-[(4-chlorophenyl)amino]-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-3-[(4-chlorophenyl)amino]-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-5-one
• Synonyms: 4-amino-3-(4-chloroanilino)-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one

Database IDs

• MDL Number: MFCD01312205
• PubChem SID: 162067476
• PubChem CID: 5708677

CALCULATED PROPERTIES

• Acid pKa: 19.619251
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5714748
• LogD (pH = 7.4): 3.5717132
• Log P: 3.5717163
• Molar Refractivity: 93.6188 cm^3
• Polarizability: 34.014477 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true