2-{[4-(2-methylprop-2-en-1-yl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239789
• Molecular Formular: C14H16N6O3S
• Molecular Mass: 348.38024
• Monoisotopic Mass: 348.1004594
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc([N+](=O)[O-])cc1)CC(=C)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC(=C)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H16N6O3S/c1-9(2)7-19-13(10-3-5-11(6-4-10)20(22)23)17-18-14(19)24-8-12(21)16-15/h3-6H,1,7-8,15H2,2H3,(H,16,21)
• InChIKey: CJLOCFBUKXSEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364279
• PubChem SID: 164295699
• PubChem CID: 16637087

CALCULATED PROPERTIES

• Acid pKa: 12.13965
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4305942
• LogD (pH = 7.4): 1.4330256
• Log P: 1.433064
• Molar Refractivity: 104.7674 cm^3
• Polarizability: 34.95294 Å^3
• Polar Surface Area: 131.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%