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Letrozole
CAS: 112809-51-5 | C17H11N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112809-51-5
Molecular Formula:
C17H11N5
Molecular Mass:
285.31 g/mol
Names and Synonyms:
Letrozole
Benzonitrile, 4,4′-(1H-1,2,4-triazol-1-ylmethylene)bis-
4,4′-(1H-1,2,4-Triazol-1-ylmethylene)bis[benzonitrile]
CGS 20267
Letrozole
4,4′-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile
Femara
Letrazole
Lerozole
4-[1-(4-Cyanophenyl)-1-(1,2,4-triazol-1-yl)methyl]benzonitrile
Letroz
Letrof L Lil
Letoripe
Letocor
Identifiers:
SMILES:
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChI:
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
Key Properties
Melting Point
181-183 °C
CAS Common Chemistry
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 | 285.31 g/mol | CAS Common Chemistry |
| 285.101445352 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(C2=CC=C(C#N)C=C2)N3N=CN=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H | CAS Common Chemistry |
| InChI Key | InChIKey=HPJKCIUCZWXJDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | Letrozole | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 78.29 Ų | RDKit |
| LogP | 2.65916 | RDKit |
| Molar Refractivity | 79.57700000000001 | RDKit |
