2-{[4-(4-bromophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239839
• Molecular Formular: C16H14BrN5OS
• Molecular Mass: 404.28426
• Monoisotopic Mass: 403.01024309
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccccc1)c1ccc(cc1)Br
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)Br)c1ccccc1
• InChI: InChI=1S/C16H14BrN5OS/c17-12-6-8-13(9-7-12)22-15(11-4-2-1-3-5-11)20-21-16(22)24-10-14(23)19-18/h1-9H,10,18H2,(H,19,23)
• InChIKey: BMTDBJWTCBHEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-bromophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• Synonyms: 2-{[4-(4-bromophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Database IDs

• MDL Number: MFCD07364320
• PubChem SID: 164295749
• PubChem CID: 16637124

CALCULATED PROPERTIES

• Acid pKa: 11.880844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8329396
• LogD (pH = 7.4): 2.8353553
• Log P: 2.8354
• Molar Refractivity: 121.7177 cm^3
• Polarizability: 38.902447 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.742

Product Information

• Purity: 95%