Chemical Properties of Trazodone (CAS 19794-93-5)

InChI

InChI=1S/C19H22ClN5O/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

InChI Key

PHLBKPHSAVXXEF-UHFFFAOYSA-N

Formula

C19H22ClN5O

SMILES

O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12

Molecular Weight¹

371.86

CAS

19794-93-5

Other Names

• 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-
• 25332-39-2 (hydrochloride)
• Desyrel
• Desyrel(trazodone hcl salt)
• Trazodon
• s-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(m-chlorophenyl)-1-piperazinyl)propyl)-

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-3.47		Aq. Solubility Prediction
logPoct/wat	2.362		Crippen Calculated Property
McVol	273.040	ml/mol	McGowan Calculated Property
Inp	[3300.00; 3345.00]
Inp	3300.00		NIST
Inp	3345.00		NIST
Inp	3345.00		NIST
Inp	3300.00		NIST
Inp	3345.00		NIST
Tfus	360.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Trazodone.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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