4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-1-(3-oxobutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 176078
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1c(ccc(c1)O)N1CCN(CC1)c1ccc(cc1)n1c(=O)n(nc1)C(C)C(=O)C
• Canonical SMILES: CC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O)C(=O)C
• InChI: InChI=1S/C22H25N5O3/c1-16(17(2)28)27-22(30)26(15-23-27)20-5-3-18(4-6-20)24-11-13-25(14-12-24)19-7-9-21(29)10-8-19/h3-10,15-16,29H,11-14H2,1-2H3
• InChIKey: VGUXNOOELCKLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-1-(3-oxobutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2-(3-oxobutan-2-yl)-1,2,4-triazol-3-one
• Synonyms: 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methyl-2-oxopropyl)-3H-1,2,4-triazol-3-one; 2-[2-(3-Oxobutyl)]-4-{4-[4-(4-hydroxyphenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4-triazol-3-one

Database IDs

• CAS Number: 112559-69-0
• PubChem SID: 164231988
• PubChem CID: 15125565

CALCULATED PROPERTIES

• Acid pKa: 10.298353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.38997
• LogD (pH = 7.4): 3.4149413
• Log P: 3.415845
• Molar Refractivity: 115.3338 cm^3
• Polarizability: 42.905792 Å^3
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid