4-(3-chlorophenyl)-1-(3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazine-1,4-diium-1,4-bis(olate)

• ChemBase ID: 178835
• Molecular Formular: C19H22ClN5O3
• Molecular Mass: 403.86268
• Monoisotopic Mass: 403.14111727
• SMILES: C1[N+](CC[N+](C1)(c1cccc(c1)Cl)[O-])(CCCn1nc2n(c1=O)cccc2)[O-]
• Canonical SMILES: Clc1cccc(c1)[N+]1([O-])CC[N+](CC1)([O-])CCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C19H22ClN5O3/c20-16-5-3-6-17(15-16)25(28)13-11-24(27,12-14-25)10-4-9-23-19(26)22-8-2-1-7-18(22)21-23/h1-3,5-8,15H,4,9-14H2
• InChIKey: WFTGUHZOQFWQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-1-(3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazine-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 4-(3-chlorophenyl)-1-(3-{3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazine-1,4-diium-1,4-bis(olate)
• Synonyms: 2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one 1,4-Dioxide; Trazodone 1,4-Di-N-Oxide

Database IDs

• PubChem SID: 164234745
• PubChem CID: 71752657

CALCULATED PROPERTIES

• Acid pKa: 19.797014
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.548165
• LogD (pH = 7.4): -0.5481008
• Log P: -0.5481
• Molar Refractivity: 118.8634 cm^3
• Polarizability: 39.919147 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 157-159°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T718515

A possible metabolite of Trazodone-HCl (T718500).