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

• ChemBase ID: 239822
• Molecular Formular: C17H16ClN5OS
• Molecular Mass: 373.85984
• Monoisotopic Mass: 373.07640884
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)C)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccc(cc1)C
• InChI: InChI=1S/C17H16ClN5OS/c1-11-2-4-12(5-3-11)16-21-22-17(25-10-15(24)20-19)23(16)14-8-6-13(18)7-9-14/h2-9H,10,19H2,1H3,(H,20,24)
• InChIKey: FNPRUIRAHOUPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364305
• PubChem SID: 164295732
• PubChem CID: 16637111

CALCULATED PROPERTIES

• Acid pKa: 11.937161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0263376
• LogD (pH = 7.4): 3.0287569
• Log P: 3.0288
• Molar Refractivity: 123.9409 cm^3
• Polarizability: 39.80727 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.091

Product Information

• Purity: 95%