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

• ChemBase ID: 79111
• Molecular Formular: C17H13ClN2OS
• Molecular Mass: 328.81592
• Monoisotopic Mass: 328.04371173
• SMILES: n1(c2ccccc2)c(=O)c(c(SCc2ccccc2)cn1)Cl
• Canonical SMILES: O=c1c(Cl)c(SCc2ccccc2)cnn1c1ccccc1
• InChI: InChI=1S/C17H13ClN2OS/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: SRBNYWJSFPWEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02179844
• PubChem SID: 162043874
• PubChem CID: 735800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2638416
• LogD (pH = 7.4): 4.2638416
• Log P: 4.2638416
• Molar Refractivity: 92.8337 cm^3
• Polarizability: 34.994846 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true