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

• ChemBase ID: 60470
• Molecular Formular: C20H24N6O2S
• Molecular Mass: 412.50856
• Monoisotopic Mass: 412.16814504
• SMILES: n1(c(nnc1SCC(=O)NN)C(Nc1ccc(cc1)OCC)C)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)NC(c1nnc(n1c1ccccc1)SCC(=O)NN)C
• InChI: InChI=1S/C20H24N6O2S/c1-3-28-17-11-9-15(10-12-17)22-14(2)19-24-25-20(29-13-18(27)23-21)26(19)16-7-5-4-6-8-16/h4-12,14,22H,3,13,21H2,1-2H3,(H,23,27)
• InChIKey: LOBLPJGPVPCJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103407
• PubChem SID: 162026211
• PubChem CID: 56760758

CALCULATED PROPERTIES

• Acid pKa: 12.274669
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.079273
• LogD (pH = 7.4): 2.0880814
• Log P: 2.0882
• Molar Refractivity: 128.8324 cm^3
• Polarizability: 44.698986 Å^3
• Polar Surface Area: 107.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false