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

• ChemBase ID: 167631
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)C(CC)C)O
• 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-(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: 4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2-(sec-butyl)-1,2,4-triazol-3-one
• Synonyms: T 1330; 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one

Database IDs

• CAS Number: 106461-41-0
• PubChem SID: 162261764
• PubChem CID: 4445081

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; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 177-179°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D449140

An intermediate in the synthesis of Itraconazole.