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

• ChemBase ID: 33251
• Molecular Formular: C11H12BrN5OS
• Molecular Mass: 342.21488
• Monoisotopic Mass: 340.99459303
• SMILES: n1(c(nnc1SCC(=O)NN)c1cc(ccc1)Br)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)c1cccc(c1)Br
• InChI: InChI=1S/C11H12BrN5OS/c1-17-10(7-3-2-4-8(12)5-7)15-16-11(17)19-6-9(18)14-13/h2-5H,6,13H2,1H3,(H,14,18)
• InChIKey: VCXKFAZBMMYBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03761248
• PubChem SID: 160996558
• PubChem CID: 728572

CALCULATED PROPERTIES

• Acid pKa: 11.643615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2847402
• LogD (pH = 7.4): 1.2871673
• Log P: 1.2872213
• Molar Refractivity: 91.6208 cm^3
• Polarizability: 30.518965 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