(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C19H15N5O8S MolecularWeight: 473.4161

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)[N+](=O)[O-]

InChI

InChI=1S/C19H15N5O8S/c1-22-9-20-21-19(22)33-16-3-2-11(6-15(16)24(28)29)18(25)31-8-13-5-14(23(26)27)4-12-7-30-10-32-17(12)13/h2-6,9H,7-8,10H2,1H3