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

• ChemBase ID: 239847
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c1-24-14-9-7-13(8-10-14)22-16(12-5-3-2-4-6-12)20-21-17(22)25-11-15(23)19-18/h2-10H,11,18H2,1H3,(H,19,23)
• InChIKey: YRFMMXUXBHMIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364326
• PubChem SID: 164295757
• PubChem CID: 16637130

CALCULATED PROPERTIES

• Acid pKa: 12.222787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.78844
• LogD (pH = 7.4): 1.7908627
• Log P: 1.7909
• Molar Refractivity: 120.5581 cm^3
• Polarizability: 38.706913 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%