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

• ChemBase ID: 33301
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: n1(c(nnc1SCC(=O)NN)C(Nc1ccc(cc1)C)C)CC=C
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC=C)C(Nc1ccc(cc1)C)C
• InChI: InChI=1S/C16H22N6OS/c1-4-9-22-15(20-21-16(22)24-10-14(23)19-17)12(3)18-13-7-5-11(2)6-8-13/h4-8,12,18H,1,9-10,17H2,2-3H3,(H,19,23)
• InChIKey: YCFRCZKJZMWJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696428
• PubChem SID: 160996608
• PubChem CID: 25219154

CALCULATED PROPERTIES

• Acid pKa: 12.207552
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5733958
• LogD (pH = 7.4): 1.577493
• Log P: 1.5775516
• Molar Refractivity: 101.7276 cm^3
• Polarizability: 37.12165 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