3-bromo-N'-(2-{2-phenyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-yl}acetyl)propanehydrazide

• ChemBase ID: 86452
• Molecular Formular: C15H14BrN5O2S
• Molecular Mass: 408.27296
• Monoisotopic Mass: 407.00515771
• SMILES: n1c2n(c(cs2)CC(=O)NNC(=O)CCBr)nc1c1ccccc1
• Canonical SMILES: BrCCC(=O)NNC(=O)Cc1csc2n1nc(n2)c1ccccc1
• InChI: InChI=1S/C15H14BrN5O2S/c16-7-6-12(22)18-19-13(23)8-11-9-24-15-17-14(20-21(11)15)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,22)(H,19,23)
• InChIKey: WIPXMAITNNHASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N'-(2-{2-phenyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-yl}acetyl)propanehydrazide
• IUPAC Traditional name: 3-bromo-N'-(2-{2-phenyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-yl}acetyl)propanehydrazide
• Synonyms: N'1-(3-bromopropanoyl)-2-(2-phenyl[1,2,4]triazolo[5,1-b][1,3]thiazol-6-yl)ethanohydrazide

Database IDs

• MDL Number: MFCD00221106
• PubChem SID: 162073568
• PubChem CID: 2798955

CALCULATED PROPERTIES

• Acid pKa: 8.769572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0068824
• LogD (pH = 7.4): 2.9902704
• Log P: 3.0071
• Molar Refractivity: 126.0481 cm^3
• Polarizability: 35.821796 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true