2-(3-{4-[4-(benzyloxy)-3-chlorophenyl]piperazin-1-yl}(2H6)propyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 171393
• Molecular Formular: C26H28ClN5O2
• Molecular Mass: 477.98582
• Monoisotopic Mass: 477.19315284
• SMILES: C1N(CCN(C1)c1ccc(c(c1)Cl)OCc1ccccc1)CCCn1nc2n(c1=O)cccc2
• Canonical SMILES: Clc1cc(ccc1OCc1ccccc1)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C26H28ClN5O2/c27-23-19-22(10-11-24(23)34-20-21-7-2-1-3-8-21)30-17-15-29(16-18-30)12-6-14-32-26(33)31-13-5-4-9-25(31)28-32/h1-5,7-11,13,19H,6,12,14-18,20H2
• InChIKey: ADUPXHNRTCMOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{4-[4-(benzyloxy)-3-chlorophenyl]piperazin-1-yl}(^2H₆)propyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-(3-{4-[4-(benzyloxy)-3-chlorophenyl]piperazin-1-yl}(^2H₆)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-[3-[4-(3-Chloro-4-benzyloxyphenyl)-1-piperazinyl]propyl-d6]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one; 2-[3-[4-(m-Chloro-p-benzyloxyphenyl)-1-piperazinyl]propyl-d6]-s-triazolo[4.3-a]pyridin-3(2H)-one; 4-benzyloxytrazodone-d6; 4'-Hydroxy Trazodone-d6 Benzyl Ether

Database IDs

• PubChem SID: 164227303
• PubChem CID: 71749388

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.161611
• LogD (pH = 7.4): 4.5447226
• Log P: 4.6986585
• Molar Refractivity: 136.9554 cm^3
• Polarizability: 51.33115 Å^3
• Polar Surface Area: 51.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - H970032

The labelled derivative of Trazodone-HCl [25332-39-2] (T718500).