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Neticonazole
CAS: 130726-68-0 | C17H22N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130726-68-0
Molecular Formula:
C17H22N2OS
Molecular Mass:
302.44 g/mol
Names and Synonyms:
Neticonazole
1H-Imidazole, 1-[(1E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-
1H-Imidazole, 1-[2-(methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-, (E)-
1-[(1E)-2-(Methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-1H-imidazole
Neticonazole
Identifiers:
SMILES:
CCCCCOc1ccccc1/C(=CSC)n1ccnc1
InChI:
InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+
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 | 302.44 g/mol | CAS Common Chemistry |
| 302.443 g/mol | RDKit | |
| 302.145284324 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN(C1)C(=CSC)C=2C=CC=CC2OCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ | CAS Common Chemistry |
| InChI Key | InChIKey=VWOIKFDZQQLJBJ-DTQAZKPQSA-N | CAS Common Chemistry |
| Name | Neticonazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 4.661800000000004 | RDKit |
| Molar Refractivity | 90.57900000000005 | RDKit |
