
IUPAC name
4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
SMILES
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N
Compound class
Antineoplastic Agents; Aromatase Inhibitors; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For the extended adjuvant treatment of early breast cancer in postmenopausal women who have received 5 years of adjuvant tamoxifen therapy. Also for first-line treatment of postmenopausal women with hormone receptor positive or hormone receptor unknown locally advanced or metastatic breast cancer. Also indicated for the treatment of advanced breast cancer in postmenopausal women with disease progression following antiestrogen therapy.
Common name
Letrozole
IUPAC name
4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
SMILES
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#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
FORMULA
C17H11N5

Common name
Letrozole
IUPAC name
4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
Molecular weight
285.303
clogP
2.532
clogS
-3.774
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
78.29
Number of Rings
3
Rotatable Bond
5
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00261 | 1-methyl-1,2,4-triazole |
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n1(ncnc1)C | 0.0038 |
FDBF00270 | 1H-1,2,4-triazole |
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[nH]1ncnc1 | 0.0045 |
FDBF02252 | 4-methylbenzonitrile |
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Cc1ccc(cc1)C#N | 0.0007 |
FDBF02253 | 4-(1,2,4-triazol-1-ylmethyl)benzonitrile |
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C(n1ncnc1)c2ccc(cc2)C#N | 0.0003 |
FDBF02254 | benzonitrile |
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c1ccc(cc1)C#N | 0.0041 |