2-benzyl-4-chloro-5-sulfanyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 79089
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: n1(c(=O)c(c(S)cn1)Cl)Cc1ccccc1
• Canonical SMILES: Sc1cnn(c(=O)c1Cl)Cc1ccccc1
• InChI: InChI=1S/C11H9ClN2OS/c12-10-9(16)6-13-14(11(10)15)7-8-4-2-1-3-5-8/h1-6,16H,7H2
• InChIKey: SEPDQMWUKVFEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-chloro-5-sulfanyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-benzyl-4-chloro-5-sulfanylpyridazin-3-one
• Synonyms: 2-benzyl-4-chloro-5-mercapto-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD00828828
• PubChem SID: 162043852
• PubChem CID: 2774680

CALCULATED PROPERTIES

• Acid pKa: 5.6322136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.105172
• LogD (pH = 7.4): 1.2647752
• Log P: 2.322652
• Molar Refractivity: 68.3559 cm^3
• Polarizability: 25.433641 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true