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

• ChemBase ID: 176079
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: C1N(CCN(C1)c1ccc(cc1)OC)c1ccc(cc1)n1c(=O)n(nc1)C(C(=O)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)C(C(=O)C)C
• InChI: InChI=1S/C23H27N5O3/c1-17(18(2)29)28-23(30)27(16-24-28)21-6-4-19(5-7-21)25-12-14-26(15-13-25)20-8-10-22(31-3)11-9-20/h4-11,16-17H,12-15H2,1-3H3
• InChIKey: JUCPPAAVPVHPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 250255-72-2
• PubChem SID: 164231989
• PubChem CID: 22466432

CALCULATED PROPERTIES

• Acid pKa: 18.479332
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5500271
• LogD (pH = 7.4): 3.5615895
• Log P: 3.561739
• Molar Refractivity: 119.8161 cm^3
• Polarizability: 44.814175 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid