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

• ChemBase ID: 167169
• Molecular Formular: C19H22Cl3N5O
• Molecular Mass: 442.76988
• Monoisotopic Mass: 441.08899339
• SMILES: C1N(CCN(C1)c1ccc(c(c1)Cl)Cl)CCCn1nc2n(c1=O)cccc2.Cl
• Canonical SMILES: Clc1cc(ccc1Cl)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2.Cl
• InChI: InChI=1S/C19H21Cl2N5O.ClH/c20-16-6-5-15(14-17(16)21)24-12-10-23(11-13-24)7-3-9-26-19(27)25-8-2-1-4-18(25)22-26;/h1-2,4-6,8,14H,3,7,9-13H2;1H
• InChIKey: GWUFSJMSILCVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
• IUPAC Traditional name: 2-{3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl}-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
• Synonyms: 2-[3-[4-(3,4-Dichlorophenyl)-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one Hydrochloride; 3,4-Dichloro Trazodone Hydrochloride

Database IDs

• CAS Number: 1263278-79-0
• PubChem SID: 162261302
• PubChem CID: 71315996

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2254567
• LogD (pH = 7.4): 3.5900497
• Log P: 3.7359014
• Molar Refractivity: 110.6844 cm^3
• Polarizability: 41.1265 Å^3
• Polar Surface Area: 42.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D435990

3,4-Dichloro Trazodone is the dichlorinated analogue and impurity of the antidepressant agent Trazodone (T718500).

REFERENCES

• Pai, N.R. et al.: J. Chem. Pharmac. Res., 2, 458 (2010)
• Pai, N. et al.: Int. J. Pharmac. Sci. Rev. Res., 4, 180 (2010)