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Trazodone
CAS: 19794-93-5 | C19H22ClN5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19794-93-5
Molecular Formula:
C19H22ClN5O
Molecular Mass:
371.87 g/mol
Names and Synonyms:
Trazodone
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-
s-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(m-chlorophenyl)-1-piperazinyl]propyl]-
2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
Trazodone
Trazodon
Trazalon
2-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
2-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
Beneficat
Trazadone
Identifiers:
SMILES:
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
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
Key Properties
Melting Point
87 °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 | 371.87 g/mol | CAS Common Chemistry |
| 371.8720000000001 g/mol | RDKit | |
| 371.15128800400004 g/mol | RDKit | |
| Canonical SMILES | O=C1N2C=CC=CC2=NN1CCCN3CCN(C=4C=CC=C(Cl)C4)CC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PHLBKPHSAVXXEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | Trazodone | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 2.3617 | RDKit |
| Molar Refractivity | 104.17400000000002 | RDKit |
