2-({1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetohydrazide

• ChemBase ID: 239800
• Molecular Formular: C16H15ClN4OS
• Molecular Mass: 346.8345
• Monoisotopic Mass: 346.0655098
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(Cl)cc1)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C16H15ClN4OS/c17-12-7-5-11(6-8-12)9-21-14-4-2-1-3-13(14)19-16(21)23-10-15(22)20-18/h1-8H,9-10,18H2,(H,20,22)
• InChIKey: DMJHSXNOXBSIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetohydrazide
• IUPAC Traditional name: 2-({1-[(4-chlorophenyl)methyl]-1,3-benzodiazol-2-yl}sulfanyl)acetohydrazide
• Synonyms: 2-({1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetohydrazide

Database IDs

• MDL Number: MFCD07364283
• PubChem SID: 164295710
• PubChem CID: 16637090

CALCULATED PROPERTIES

• Acid pKa: 12.311906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1721442
• LogD (pH = 7.4): 3.1871965
• Log P: 3.187396
• Molar Refractivity: 94.0533 cm^3
• Polarizability: 37.24214 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%