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

• ChemBase ID: 33247
• Molecular Formular: C11H12BrN5OS
• Molecular Mass: 342.21488
• Monoisotopic Mass: 340.99459303
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)Br)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)c1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrN5OS/c1-17-10(7-2-4-8(12)5-3-7)15-16-11(17)19-6-9(18)14-13/h2-5H,6,13H2,1H3,(H,14,18)
• InChIKey: AUAKFAXSFVZVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423226
• PubChem SID: 160996554
• PubChem CID: 7021003

CALCULATED PROPERTIES

• Acid pKa: 12.115516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2847384
• LogD (pH = 7.4): 1.2871823
• Log P: 1.2872213
• Molar Refractivity: 91.6208 cm^3
• Polarizability: 30.518139 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false