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

• ChemBase ID: 163458
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: C1N(CCN(C1)c1ccc(cc1)OC)c1ccc(cc1)n1c(=O)n(nc1)C(CC)C
• Canonical SMILES: CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
• InChIKey: IVIVGYTUQVJVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020719-22-5
• PubChem SID: 162257593
• PubChem CID: 45038527

CALCULATED PROPERTIES

• Polar Surface Area: 51.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.469558
• LogD (pH = 7.4): 4.4811215
• Log P: 4.4812713
• Molar Refractivity: 119.3779 cm^3
• Polarizability: 44.729855 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO
• Apperance: Orange-Brown Solid
• Melting Point: 195-197°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer