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Trazodone Hydrochloride
CAS: 25332-39-2 | C19H23Cl2N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25332-39-2
Molecular Formula:
C19H23Cl2N5O
Molecular Mass:
408.33 g/mol
Names and Synonyms:
Trazodone Hydrochloride
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-, hydrochloride (1:1)
s-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(m-chlorophenyl)-1-piperazinyl]propyl]-, monohydrochloride
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-, monohydrochloride
Trazodone hydrochloride
AF 1161
Desyrel
Molipaxin
KB 831
Pragmazone
Thombran
Trazolan
Tombran
Trittico
Bimaran
Mesyrel
2-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride
2-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
Identifiers:
SMILES:
Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
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
Key Properties
Melting Point
223 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.33 g/mol | CAS Common Chemistry |
| 408.33300000000014 g/mol | RDKit | |
| 407.12796571600006 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N2C=CC=CC2=NN1CCCN3CCN(C=4C=CC=C(Cl)C4)CC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OHHDIOKRWWOXMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | Trazodone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 45.78 Ų | RDKit |
| LogP | 2.783500000000001 | RDKit |
| Molar Refractivity | 111.42200000000003 | RDKit |
