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Molecule
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
Identifiers
CAS Registry Number
112809-51-5
SMILES
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChI Key
HPJKCIUCZWXJDR-UHFFFAOYSA-N
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
Names and Synonyms
- Letrozole Common Name
- Benzonitrile, 4,4′-(1H-1,2,4-triazol-1-ylmethylene)bis- Synonym
- 4,4′-(1H-1,2,4-Triazol-1-ylmethylene)bis[benzonitrile] Synonym
- CGS 20267 Synonym
- Letrozole Synonym
- 4,4′-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile Synonym
- Femara Synonym
- Letrazole Synonym
- Lerozole Synonym
- 4-[1-(4-Cyanophenyl)-1-(1,2,4-triazol-1-yl)methyl]benzonitrile Synonym
- Letroz Synonym
- Letrof L Lil Synonym
- Letoripe Synonym
- Letocor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.31 g/mol | CAS Common Chemistry |
| 286.318 g/mol | chempirical lib | |
| 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 |
| 4 | 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 |
| 2.6592 | RDKit | |
| Molar Refractivity | 79.57700000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 285.101445352 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 |
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200 ppm
180
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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 = 285.31 g/mol. Edit any field — others recompute live.
