Molecular Identity
Anastrozole
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID: 2187
Anastrozole is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a nitrile and a member of triazoles.
2D Structure
Properties
C17H19N5
Molecular Formula
293.40
Molecular Weight
g/mol
293.1640
Exact Mass
Da
2.1
XLogP
Drug-like (Lipinski: < 5)
78.3
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
456
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#NIsomeric SMILES
SMILES: CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#NSynonyms(20)
anastrozole120511-73-1ArimidexanastrazoleAnastrozolZD1033ZD-1033ICI D1033DTXSID9022607ICI-D1033ZD 10332Z07MYW1AZNSC-719344NSC-759855alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Anastrozole
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