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

Systemtic Name: 4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(phenylmethyl)-1,2,4-triazole Openeye Name: 3-benzyl-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole CAS Name: 4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-5-(phenylmethyl)-1,2,4-triazole IUPAC Name: 3-benzyl-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole Traditional Name: 3-benzyl-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,2,4-triazole Formula: C19H18N4O4S MolecularWeight: 398.43562

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)CC4=CC=CC=C4

Isomeric SMILES

CN1C(=NN=C1SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)CC4=CC=CC=C4

InChI

InChI=1S/C19H18N4O4S/c1-22-17(7-13-5-3-2-4-6-13)20-21-19(22)28-11-15-9-16(23(24)25)8-14-10-26-12-27-18(14)15/h2-6,8-9H,7,10-12H2,1H3