RefMet Compound Details

RefMet IDRM0136587
MW structure43430 (View MW Metabolite Database details)
RefMet nameAnastrozole
Systematic name2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(cc(c1)C(C)(C)C#N)Cn1cncn1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass293.164045 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC17H19N5View other entries in RefMet with this formula
InChIInChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChIKeyYBBLVLTVTVSKRW-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassBenzyl cyanides
Pubchem CID2187
ChEBI ID2704
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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