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

• ChemBase ID: 33295
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: n1(c(nnc1CNc1cc(ccc1)C)SCC(=O)NN)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)CNc1cccc(c1)C
• InChI: InChI=1S/C13H18N6OS/c1-9-4-3-5-10(6-9)15-7-11-17-18-13(19(11)2)21-8-12(20)16-14/h3-6,15H,7-8,14H2,1-2H3,(H,16,20)
• InChIKey: KWSNOPWMSDHAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696424
• PubChem SID: 160996602
• PubChem CID: 25219149

CALCULATED PROPERTIES

• Acid pKa: 12.003505
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2741094
• LogD (pH = 7.4): 0.2774843
• Log P: 0.27753752
• Molar Refractivity: 88.071 cm^3
• Polarizability: 31.776176 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false