1-[(3,3,4,4,4-2H5)butan-2-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 163444
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: C1N(CCN(C1)c1ccc(cc1)O)c1ccc(cc1)n1c(=O)n(nc1)C(CC)C
• Canonical SMILES: CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O)C
• InChI: InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
• InChIKey: FFAQILVGBAELHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,3,4,4,4-^2H₅)butan-2-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[(3,3,4,4,4-^2H₅)butan-2-yl]-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-1,2,4-triazol-3-one
• Synonyms: 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one-d5; 2-sec-Butyl-d5-4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one

Database IDs

• CAS Number: 1020719-21-4
• PubChem SID: 162257579
• PubChem CID: 45038526

CALCULATED PROPERTIES

• Acid pKa: 10.298353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3094997
• LogD (pH = 7.4): 4.3344736
• Log P: 4.335377
• Molar Refractivity: 114.8956 cm^3
• Polarizability: 42.817684 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO
• Apperance: Brown Solid