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

• ChemBase ID: 230543
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C17H17N5OS/c1-12-7-9-14(10-8-12)22-16(13-5-3-2-4-6-13)20-21-17(22)24-11-15(23)19-18/h2-10H,11,18H2,1H3,(H,19,23)
• InChIKey: UYFFCEAQHUGYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• Synonyms: (5-Phenyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD03150722
• PubChem SID: 164286453
• PubChem CID: 2342111

CALCULATED PROPERTIES

• Acid pKa: 12.426741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5083401
• LogD (pH = 7.4): 2.510765
• Log P: 2.5108
• Molar Refractivity: 119.1361 cm^3
• Polarizability: 37.96329 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%