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

• ChemBase ID: 33299
• Molecular Formular: C13H17BrN6OS
• Molecular Mass: 385.28268
• Monoisotopic Mass: 384.03679219
• SMILES: n1(c(nnc1CNc1ccc(Br)cc1)SCC(=O)NN)CC
• Canonical SMILES: CCn1c(CNc2ccc(cc2)Br)nnc1SCC(=O)NN
• InChI: InChI=1S/C13H17BrN6OS/c1-2-20-11(7-16-10-5-3-9(14)4-6-10)18-19-13(20)22-8-12(21)17-15/h3-6,16H,2,7-8,15H2,1H3,(H,17,21)
• InChIKey: JAGMKDCATCWNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696427
• PubChem SID: 160996606
• PubChem CID: 25219153

CALCULATED PROPERTIES

• Acid pKa: 12.049397
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8867057
• LogD (pH = 7.4): 0.88963026
• Log P: 0.88967675
• Molar Refractivity: 95.4012 cm^3
• Polarizability: 34.70067 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false