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

• ChemBase ID: 239835
• Molecular Formular: C12H14ClN5OS
• Molecular Mass: 311.79046
• Monoisotopic Mass: 311.06075877
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)Cl)CC
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClN5OS/c1-2-18-11(8-3-5-9(13)6-4-8)16-17-12(18)20-7-10(19)15-14/h3-6H,2,7,14H2,1H3,(H,15,19)
• InChIKey: FOWSWHZXTDMPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364316
• PubChem SID: 164295745
• PubChem CID: 16637120

CALCULATED PROPERTIES

• Acid pKa: 12.159138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4768404
• LogD (pH = 7.4): 1.4792831
• Log P: 1.4793214
• Molar Refractivity: 93.5514 cm^3
• Polarizability: 31.420385 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%