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

• ChemBase ID: 60486
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(n(c(nn1)CNc1ccc(cc1)C)c1ccccc1)SC(C(=O)NN)C
• Canonical SMILES: NNC(=O)C(Sc1nnc(n1c1ccccc1)CNc1ccc(cc1)C)C
• InChI: InChI=1S/C19H22N6OS/c1-13-8-10-15(11-9-13)21-12-17-23-24-19(27-14(2)18(26)22-20)25(17)16-6-4-3-5-7-16/h3-11,14,21H,12,20H2,1-2H3,(H,22,26)
• InChIKey: LUZIOMUXFKMISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103417
• PubChem SID: 162026227
• PubChem CID: 56760771

CALCULATED PROPERTIES

• Acid pKa: 12.25925
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.461205
• LogD (pH = 7.4): 2.4655387
• Log P: 2.4656
• Molar Refractivity: 122.6618 cm^3
• Polarizability: 42.105644 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