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

• ChemBase ID: 60482
• Molecular Formular: C13H17BrN6OS
• Molecular Mass: 385.28268
• Monoisotopic Mass: 384.03679219
• SMILES: n1(c(nnc1SCC(=O)NN)C(Nc1ccc(Br)cc1)C)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)C(Nc1ccc(cc1)Br)C
• InChI: InChI=1S/C13H17BrN6OS/c1-8(16-10-5-3-9(14)4-6-10)12-18-19-13(20(12)2)22-7-11(21)17-15/h3-6,8,16H,7,15H2,1-2H3,(H,17,21)
• InChIKey: CHNVIXIEOCXJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103413
• PubChem SID: 162026223
• PubChem CID: 56760767

CALCULATED PROPERTIES

• Acid pKa: 12.048588
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0987481
• LogD (pH = 7.4): 1.1015877
• Log P: 1.1016331
• Molar Refractivity: 95.1465 cm^3
• Polarizability: 34.70048 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false