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Molecule
Nefazodone Hydrochloride
CAS: 82752-99-6 · C25H33Cl2N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82752-99-6
- Molecular Formula
- C25H33Cl2N5O2
- Molecular Mass
- 506.48 g/mol
Identifiers
CAS Registry Number
82752-99-6
SMILES
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl
InChI Key
DYCKFEBIOUQECE-UHFFFAOYSA-N
InChI
InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H
Names and Synonyms
- Nefazodone Hydrochloride Synonym
- 3H-1,2,4-Triazol-3-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-, hydrochloride (1:1) Synonym
- 3H-1,2,4-Triazol-3-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-, monohydrochloride Synonym
- Nefazodone hydrochloride Synonym
- BMY 13754 Synonym
- MJ 13754-1 Synonym
- Serzone Synonym
- BMY 13754-1 Synonym
- Serazone Synonym
- Dutonin Synonym
- 1-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.48 g/mol | CAS Common Chemistry |
| 506.47800000000035 g/mol | RDKit | |
| 506.478 g/mol | RDKit | |
| 506.472 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N(N=C(N1CCOC=2C=CC=CC2)CC)CCCN3CCN(C=4C=CC=C(Cl)C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DYCKFEBIOUQECE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | Nefazodone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.53 Ų | RDKit |
| 59.69 Ų | chempirical lib | |
| LogP | 3.973700000000003 | RDKit |
| 3.9737 | RDKit | |
| Molar Refractivity | 139.7719999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.44 | RDKit |
| Exact Mass | 505.201130656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 506.48 g/mol. Edit any field — others recompute live.
