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Molecule
Nefazodone
CAS: 83366-66-9 · C25H32ClN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83366-66-9
- Molecular Formula
- C25H32ClN5O2
- Molecular Mass
- 470.02 g/mol
Identifiers
CAS Registry Number
83366-66-9
SMILES
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChI Key
VRBKIVRKKCLPHA-UHFFFAOYSA-N
InChI
InChI=1S/C25H32ClN5O2/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
Names and Synonyms
- Nefazodone Synonym
- 3H-1,2,4-Triazol-3-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)- Synonym
- 2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one Synonym
- Nefazodone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.02 g/mol | CAS Common Chemistry |
| 470.01700000000034 g/mol | RDKit | |
| 470.017 g/mol | RDKit | |
| 470.014 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(N1CCOC=2C=CC=CC2)CC)CCCN3CCN(C=4C=CC=C(Cl)C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H32ClN5O2/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 | CAS Common Chemistry |
| InChI Key | InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | Nefazodone | CAS Common Chemistry |
| Heavy Atom Count | 33 | 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 | 3.5519000000000025 | RDKit |
| 3.5519 | RDKit | |
| Molar Refractivity | 132.52399999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.44 | RDKit |
| Exact Mass | 469.22445294399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 470.02 g/mol. Edit any field — others recompute live.
