2-[(5-{[(4-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide

• ChemBase ID: 60448
• Molecular Formular: C18H19ClN6OS
• Molecular Mass: 402.90106
• Monoisotopic Mass: 402.10295794
• SMILES: c1(n(c(nn1)CNc1ccc(Cl)cc1)c1ccccc1)SC(C(=O)NN)C
• Canonical SMILES: NNC(=O)C(Sc1nnc(n1c1ccccc1)CNc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H19ClN6OS/c1-12(17(26)22-20)27-18-24-23-16(25(18)15-5-3-2-4-6-15)11-21-14-9-7-13(19)8-10-14/h2-10,12,21H,11,20H2,1H3,(H,22,26)
• InChIKey: SAUQRASWKOBFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{[(4-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
• IUPAC Traditional name: 2-[(5-{[(4-chlorophenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
• Synonyms: 2-[(5-{[(4-Chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]propanohydrazide

Database IDs

• MDL Number: MFCD19103396
• PubChem SID: 162026189
• PubChem CID: 56760745

CALCULATED PROPERTIES

• Acid pKa: 12.217592
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.51365
• LogD (pH = 7.4): 2.5163589
• Log P: 2.5164
• Molar Refractivity: 122.4254 cm^3
• Polarizability: 42.19924 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false