1,3-benzodioxol-5-yl 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-nitro-benzoate

Systemtic Name: 1,3-benzodioxol-5-yl 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-nitro-benzoate Openeye Name: 1,3-benzodioxol-5-yl 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(1-methyl-5-tetrazolyl)thio]-5-nitrobenzoic acid 1,3-benzodioxol-5-yl ester IUPAC Name: 1,3-benzodioxol-5-yl 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate Traditional Name: 2-[(1-methyltetrazol-5-yl)thio]-5-nitro-benzoic acid 1,3-benzodioxol-5-yl ester Formula: C16H11N5O6S MolecularWeight: 401.35344

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CN1C(=NN=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C16H11N5O6S/c1-20-16(17-18-19-20)28-14-5-2-9(21(23)24)6-11(14)15(22)27-10-3-4-12-13(7-10)26-8-25-12/h2-7H,8H2,1H3