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

• ChemBase ID: 33298
• Molecular Formular: C12H15N7O3S
• Molecular Mass: 337.3576
• Monoisotopic Mass: 337.09570838
• SMILES: c1ccc(NCc2n(c(nn2)SCC(=O)NN)C)cc1[N+](=O)[O-]
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)CNc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N7O3S/c1-18-10(16-17-12(18)23-7-11(20)15-13)6-14-8-3-2-4-9(5-8)19(21)22/h2-5,14H,6-7,13H2,1H3,(H,15,20)
• InChIKey: YCYCSEBWXKMKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026780
• PubChem SID: 160996605
• PubChem CID: 25219152

CALCULATED PROPERTIES

• Acid pKa: 11.788267
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.29838932
• LogD (pH = 7.4): -0.29594746
• Log P: -0.29589966
• Molar Refractivity: 90.3545 cm^3
• Polarizability: 31.985493 Å^3
• Polar Surface Area: 143.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false