2-[(1-benzyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetohydrazide

• ChemBase ID: 239792
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccccc1)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C16H16N4OS/c17-19-15(21)11-22-16-18-13-8-4-5-9-14(13)20(16)10-12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H,19,21)
• InChIKey: ANZAMLXLPQKXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(1-benzyl-1,3-benzodiazol-2-yl)sulfanyl]acetohydrazide
• Synonyms: 2-[(1-benzyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetohydrazide

Database IDs

• MDL Number: MFCD01914539
• PubChem SID: 164295702
• PubChem CID: 876968

CALCULATED PROPERTIES

• Acid pKa: 12.553191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5680995
• LogD (pH = 7.4): 2.583154
• Log P: 2.5833514
• Molar Refractivity: 89.2485 cm^3
• Polarizability: 35.399372 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%