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

• ChemBase ID: 33211
• Molecular Formular: C11H13N5OS
• Molecular Mass: 263.31882
• Monoisotopic Mass: 263.08408106
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccccc1)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)c1ccccc1
• InChI: InChI=1S/C11H13N5OS/c1-16-10(8-5-3-2-4-6-8)14-15-11(16)18-7-9(17)13-12/h2-6H,7,12H2,1H3,(H,13,17)
• InChIKey: PTFBUFRHYZZYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02679122
• PubChem SID: 160996518
• PubChem CID: 728573

CALCULATED PROPERTIES

• Acid pKa: 12.338531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51598537
• LogD (pH = 7.4): 0.51843274
• Log P: 0.5184687
• Molar Refractivity: 83.998 cm^3
• Polarizability: 27.687225 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false