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

• ChemBase ID: 239793
• Molecular Formular: C16H14ClN5OS
• Molecular Mass: 359.83326
• Monoisotopic Mass: 359.06075877
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H14ClN5OS/c17-12-8-6-11(7-9-12)15-20-21-16(24-10-14(23)19-18)22(15)13-4-2-1-3-5-13/h1-9H,10,18H2,(H,19,23)
• InChIKey: MIWNDEFECISAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01164037
• PubChem SID: 164295703
• PubChem CID: 1105876

CALCULATED PROPERTIES

• Acid pKa: 12.284338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5591402
• LogD (pH = 7.4): 2.5615635
• Log P: 2.5616
• Molar Refractivity: 118.8997 cm^3
• Polarizability: 38.05766 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%