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

• ChemBase ID: 239803
• Molecular Formular: C17H16ClN5OS
• Molecular Mass: 373.85984
• Monoisotopic Mass: 373.07640884
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)Cl)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5OS/c1-11-2-8-14(9-3-11)23-16(12-4-6-13(18)7-5-12)21-22-17(23)25-10-15(24)20-19/h2-9H,10,19H2,1H3,(H,20,24)
• InChIKey: RCQBNEPADSUTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364284
• PubChem SID: 164295713
• PubChem CID: 16637091

CALCULATED PROPERTIES

• Acid pKa: 12.206579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.02634
• LogD (pH = 7.4): 3.0287623
• Log P: 3.0288
• Molar Refractivity: 123.9409 cm^3
• Polarizability: 39.819702 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%