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

• ChemBase ID: 239807
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccccc1)CC
• Canonical SMILES: CCn1c(SCC(=O)NN)nnc1c1ccccc1
• InChI: InChI=1S/C12H15N5OS/c1-2-17-11(9-6-4-3-5-7-9)15-16-12(17)19-8-10(18)14-13/h3-7H,2,8,13H2,1H3,(H,14,18)
• InChIKey: RSSMJKKJSVYHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364289
• PubChem SID: 164295717
• PubChem CID: 16637096

CALCULATED PROPERTIES

• Acid pKa: 12.412115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87279564
• LogD (pH = 7.4): 0.87524146
• Log P: 0.8752766
• Molar Refractivity: 88.7466 cm^3
• Polarizability: 29.526188 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.319

Product Information

• Purity: 95%