4-ethyl-3-(2-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole

Systemtic Name: 4-ethyl-3-(2-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole Openeye Name: 4-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(o-tolyl)-1,2,4-triazole CAS Name: 4-ethyl-3-(2-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,2,4-triazole IUPAC Name: 4-ethyl-3-(2-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole Traditional Name: 4-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-5-(o-tolyl)-1,2,4-triazole Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C4=CC=CC=C4C

Isomeric SMILES

CCN1C(=NN=C1SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C4=CC=CC=C4C

InChI

InChI=1S/C20H20N4O4S/c1-3-23-19(17-7-5-4-6-13(17)2)21-22-20(23)29-11-15-9-16(24(25)26)8-14-10-27-12-28-18(14)15/h4-9H,3,10-12H2,1-2H3