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

• ChemBase ID: 60477
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: n1(c(nnc1SCC(=O)NN)C(Nc1ccc(cc1)OC)C)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)C(Nc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H22N6O2S/c1-13(21-14-8-10-16(27-2)11-9-14)18-23-24-19(28-12-17(26)22-20)25(18)15-6-4-3-5-7-15/h3-11,13,21H,12,20H2,1-2H3,(H,22,26)
• InChIKey: ITVDIRHJIJXUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{1-[(4-methoxyphenyl)amino]ethyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(5-{1-[(4-methoxyphenyl)amino]ethyl}-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• Synonyms: 2-[(5-{1-[(4-Methoxyphenyl)amino]ethyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide

Database IDs

• MDL Number: MFCD19103411
• PubChem SID: 162026218
• PubChem CID: 56760764

CALCULATED PROPERTIES

• Acid pKa: 12.275083
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7365892
• LogD (pH = 7.4): 1.745579
• Log P: 1.7457
• Molar Refractivity: 124.0838 cm^3
• Polarizability: 42.858463 Å^3
• Polar Surface Area: 107.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false