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

Systemtic Name: 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole Openeye Name: 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole CAS Name: 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1H-1,2,4-triazole IUPAC Name: 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole Traditional Name: 5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1H-1,2,4-triazole Formula: C12H12N4O4S MolecularWeight: 308.31308

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NN1)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=NC(=NN1)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C12H12N4O4S/c1-7-13-12(15-14-7)21-5-9-3-10(16(17)18)2-8-4-19-6-20-11(8)9/h2-3H,4-6H2,1H3,(H,13,14,15)