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

• ChemBase ID: 239857
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: n1(c(nnc1SCC(=O)NN)c1cnccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(SCC(=O)NN)nnc1c1cccnc1
• InChI: InChI=1S/C17H18N6O2S/c1-2-25-14-7-5-13(6-8-14)23-16(12-4-3-9-19-10-12)21-22-17(23)26-11-15(24)20-18/h3-10H,2,11,18H2,1H3,(H,20,24)
• InChIKey: LAZUWDZODFDLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364341
• PubChem SID: 164295767
• PubChem CID: 16637142

CALCULATED PROPERTIES

• Acid pKa: 11.965233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8084767
• LogD (pH = 7.4): 0.8213227
• Log P: 0.8215
• Molar Refractivity: 123.1498 cm^3
• Polarizability: 39.656456 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%