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Molecule
Fenticonazole Nitrate
CAS: 73151-29-8 · C24H21Cl2N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73151-29-8
- Molecular Formula
- C24H21Cl2N3O4S
- Molecular Mass
- 518.42 g/mol
Identifiers
CAS Registry Number
73151-29-8
SMILES
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O
InChI Key
FJNRUWDGCVDXLU-UHFFFAOYSA-N
InChI
InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)
Names and Synonyms
- Fenticonazole Nitrate Synonym
- 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]-, nitrate (1:1) Synonym
- 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]-, mononitrate Synonym
- Feniconazole nitrate Synonym
- REC 15-1476 Synonym
- Fentiderm Synonym
- Fenticonazole nitrate Synonym
- Falvin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.42 g/mol | CAS Common Chemistry |
| 518.4220000000001 g/mol | RDKit | |
| 518.422 g/mol | RDKit | |
| 521.31 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C(Cl)=C1)C(OCC2=CC=C(SC=3C=CC=CC3)C=C2)CN4C=NC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=FJNRUWDGCVDXLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | Fenticonazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 90.42 Ų | RDKit |
| 92.12 Ų | chempirical lib | |
| LogP | 6.951500000000005 | RDKit |
| 6.9515 | RDKit | |
| Molar Refractivity | 132.0069 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 517.062982512 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
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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.
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MW = 518.42 g/mol. Edit any field — others recompute live.
