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

• ChemBase ID: 239819
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(SCC(=O)NN)nnc1c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-2-25-15-10-8-14(9-11-15)23-17(13-6-4-3-5-7-13)21-22-18(23)26-12-16(24)20-19/h3-11H,2,12,19H2,1H3,(H,20,24)
• InChIKey: ATVVJTRFKZIOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364303
• PubChem SID: 164295729
• PubChem CID: 16637109

CALCULATED PROPERTIES

• Acid pKa: 12.221825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.13094
• LogD (pH = 7.4): 2.1333628
• Log P: 2.1334
• Molar Refractivity: 125.3067 cm^3
• Polarizability: 40.54929 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%