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

• ChemBase ID: 178833
• Molecular Formular: C19H23Cl2N5O
• Molecular Mass: 408.32482
• Monoisotopic Mass: 407.12796574
• SMILES: C1N(CCN(C1)c1cccc(c1)Cl)CCCn1nc2n(c1=O)cccc2.Cl
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2.Cl
• InChI: InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H
• InChIKey: OHHDIOKRWWOXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl](^2H₆)propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
• IUPAC Traditional name: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl](^2H₆)propyl}-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
• Synonyms: 2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl-d6]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one Hydrochloride; Trazodone-d6 Hydrochloride

Database IDs

• CAS Number: 1181578-71-1
• PubChem SID: 164234743
• PubChem CID: 45040566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5380111
• LogD (pH = 7.4): 2.9594436
• Log P: 3.1318567
• Molar Refractivity: 105.8796 cm^3
• Polarizability: 39.210217 Å^3
• Polar Surface Area: 42.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 215-217°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T718502

Labelled Trazodone (T718500), as an antidepressant.

REFERENCES

• Silvestrini, B., et al.: Eur. J. Pharmacol., 12, 231 (1970)
• Brogden, R.N., et al.: Drugs, 21, 401 (1970)
• Gorecki, D., et al.: Anal. Profiles Drug Subs., 16, 693 (1970)