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

• ChemBase ID: 239804
• Molecular Formular: C16H20ClN5OS
• Molecular Mass: 365.8809
• Monoisotopic Mass: 365.10770897
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)Cl)C1CCCCC1
• Canonical SMILES: NNC(=O)CSc1nnc(n1C1CCCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN5OS/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/h6-9,13H,1-5,10,18H2,(H,19,23)
• InChIKey: BAOIPUTXWFRNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364286
• PubChem SID: 164295714
• PubChem CID: 16637093

CALCULATED PROPERTIES

• Acid pKa: 12.321091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9193056
• LogD (pH = 7.4): 2.921748
• Log P: 2.921784
• Molar Refractivity: 109.817 cm^3
• Polarizability: 38.04296 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%