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

• ChemBase ID: 60485
• Molecular Formular: C17H17ClN6OS
• Molecular Mass: 388.87448
• Monoisotopic Mass: 388.08730787
• SMILES: n1(c(nnc1CNc1ccc(Cl)cc1)SCC(=O)NN)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClN6OS/c18-12-6-8-13(9-7-12)20-10-15-22-23-17(26-11-16(25)21-19)24(15)14-4-2-1-3-5-14/h1-9,20H,10-11,19H2,(H,21,25)
• InChIKey: ULHIEAKNSGNAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103416
• PubChem SID: 162026226
• PubChem CID: 56760770

CALCULATED PROPERTIES

• Acid pKa: 12.193249
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9761152
• LogD (pH = 7.4): 1.9788581
• Log P: 1.9789
• Molar Refractivity: 117.9315 cm^3
• Polarizability: 40.36034 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