5-(benzylsulfanyl)-4-bromo-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 79112
• Molecular Formular: C17H13BrN2OS
• Molecular Mass: 373.26692
• Monoisotopic Mass: 371.99319605
• SMILES: n1(c2ccccc2)c(=O)c(c(SCc2ccccc2)cn1)Br
• Canonical SMILES: O=c1c(Br)c(SCc2ccccc2)cnn1c1ccccc1
• InChI: InChI=1S/C17H13BrN2OS/c18-16-15(22-12-13-7-3-1-4-8-13)11-19-20(17(16)21)14-9-5-2-6-10-14/h1-11H,12H2
• InChIKey: VACGMGHLUBCNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylsulfanyl)-4-bromo-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(benzylsulfanyl)-4-bromo-2-phenylpyridazin-3-one
• Synonyms: 5-(benzylthio)-4-bromo-2-phenylpyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD02179845
• PubChem SID: 162043875
• PubChem CID: 2774701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.42855
• LogD (pH = 7.4): 4.42855
• Log P: 4.42855
• Molar Refractivity: 95.6517 cm^3
• Polarizability: 35.788082 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true