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

• ChemBase ID: 60449
• Molecular Formular: C15H19ClN6OS
• Molecular Mass: 366.86896
• Monoisotopic Mass: 366.10295794
• SMILES: n1(c(nnc1SCC(=O)NN)C(Nc1ccc(Cl)cc1)C)CC=C
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC=C)C(Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H19ClN6OS/c1-3-8-22-14(20-21-15(22)24-9-13(23)19-17)10(2)18-12-6-4-11(16)5-7-12/h3-7,10,18H,1,8-9,17H2,2H3,(H,19,23)
• InChIKey: LFOVMJJQDCUFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103397
• PubChem SID: 162026190
• PubChem CID: 56760746

CALCULATED PROPERTIES

• Acid pKa: 12.160613
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.665431
• LogD (pH = 7.4): 1.6681334
• Log P: 1.6681749
• Molar Refractivity: 101.4912 cm^3
• Polarizability: 37.24088 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