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

Systemtic Name: 4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-olate Openeye Name: 4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-olate CAS Name: 4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,2,4-triazol-3-olate IUPAC Name: 4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-olate Traditional Name: 4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,2,4-triazol-3-olate Formula: C12H11N4O5S- MolecularWeight: 323.30454

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H12N4O5S/c1-15-11(17)13-14-12(15)22-5-8-3-9(16(18)19)2-7-4-20-6-21-10(7)8/h2-3H,4-6H2,1H3,(H,13,17)/p-1