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

• ChemBase ID: 33294
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: n1(c(nnc1CNc1ccc(cc1)C)SCC(=O)NN)CC=C
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC=C)CNc1ccc(cc1)C
• InChI: InChI=1S/C15H20N6OS/c1-3-8-21-13(9-17-12-6-4-11(2)5-7-12)19-20-15(21)23-10-14(22)18-16/h3-7,17H,1,8-10,16H2,2H3,(H,18,22)
• InChIKey: OXQMSHSBHHRUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02255646
• PubChem SID: 160996601
• PubChem CID: 25219148

CALCULATED PROPERTIES

• Acid pKa: 12.129884
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0042957
• LogD (pH = 7.4): 1.0087233
• Log P: 1.0087874
• Molar Refractivity: 97.2337 cm^3
• Polarizability: 35.28314 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false