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

• ChemBase ID: 239801
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C17H17N5OS/c1-12-7-9-13(10-8-12)16-20-21-17(24-11-15(23)19-18)22(16)14-5-3-2-4-6-14/h2-10H,11,18H2,1H3,(H,19,23)
• InChIKey: CBCSHGVFQOYMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02225003
• PubChem SID: 164295711
• PubChem CID: 821342

CALCULATED PROPERTIES

• Acid pKa: 12.522806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.508338
• LogD (pH = 7.4): 2.5107658
• Log P: 2.5108
• Molar Refractivity: 119.1361 cm^3
• Polarizability: 37.96386 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%