3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole

Systemtic Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole Openeye Name: 4-allyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole CAS Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-5-phenyl-4-prop-2-enyl-1,2,4-triazole IUPAC Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole Traditional Name: 4-allyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-5-phenyl-1,2,4-triazole Formula: C20H18N4O4S MolecularWeight: 410.44632

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C4=CC=CC=C4

Isomeric SMILES

C=CCN1C(=NN=C1SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C4=CC=CC=C4

InChI

InChI=1S/C20H18N4O4S/c1-2-8-23-19(14-6-4-3-5-7-14)21-22-20(23)29-12-16-10-17(24(25)26)9-15-11-27-13-28-18(15)16/h2-7,9-10H,1,8,11-13H2