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Molecule
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
Identifiers
CAS Registry Number
19794-93-5
SMILES
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChI Key
PHLBKPHSAVXXEF-UHFFFAOYSA-N
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
Names and Synonyms
- Trazodone Common Name
- 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]- Synonym
- s-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(m-chlorophenyl)-1-piperazinyl]propyl]- Synonym
- 2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one Synonym
- Trazodone Synonym
- Trazodon Synonym
- Trazalon Synonym
- 2-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one Synonym
- 2-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one Synonym
- Beneficat Synonym
- Trazadone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.87 g/mol | CAS Common Chemistry |
| 371.8720000000001 g/mol | RDKit | |
| 371.872 g/mol | RDKit | |
| 371.869 g/mol | chempirical lib | |
| 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 |
| 4 | 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 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 371.15128800400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 371.87 g/mol. Edit any field — others recompute live.
