2-benzyl-4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 231287
• Molecular Formular: C17H12N4O2S
• Molecular Mass: 336.36778
• Monoisotopic Mass: 336.06809664
• SMILES: c1(nn(c(=O)c2c1cccc2)Cc1ccccc1)c1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)c1nn(Cc2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H12N4O2S/c22-16-13-9-5-4-8-12(13)14(15-18-19-17(24)23-15)20-21(16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,24)
• InChIKey: LVEKKDXKPJDYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-benzyl-4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phthalazin-1-one
• Synonyms: 2-Benzyl-4-(5-mercapto-[1,3,4]oxadiazol-2-yl)-2H-phthalazin-1-one

Database IDs

• MDL Number: MFCD03980966
• PubChem SID: 164287197
• PubChem CID: 2363662

CALCULATED PROPERTIES

• Acid pKa: 6.7465615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7983081
• LogD (pH = 7.4): 2.1484983
• Log P: 2.8213305
• Molar Refractivity: 93.5642 cm^3
• Polarizability: 34.21556 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%