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

Systemtic Name: 5-methylsulfanyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2,4-triazol-3-amine Openeye Name: 5-methylsulfanyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2,4-triazol-3-amine CAS Name: 5-(methylthio)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2,4-triazol-3-amine IUPAC Name: 5-methylsulfanyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2,4-triazol-3-amine Traditional Name: [5-(methylthio)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2,4-triazol-3-yl]amine Formula: C12H13N5O4S MolecularWeight: 323.32772

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NN=C(N1CC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)N

Isomeric SMILES

CSC1=NN=C(N1CC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)N

InChI

InChI=1S/C12H13N5O4S/c1-22-12-15-14-11(13)16(12)4-7-2-9(17(18)19)3-8-5-20-6-21-10(7)8/h2-3H,4-6H2,1H3,(H2,13,14)