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

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-nitro-benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(1-methyl-5-tetrazolyl)thio]-5-nitrobenzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate Traditional Name: 2-[(1-methyltetrazol-5-yl)thio]-5-nitro-benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C15H17N5O5S MolecularWeight: 379.39098

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=NN=NN2C

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=NN=NN2C

InChI

InChI=1S/C15H17N5O5S/c1-15(2,3)12(21)8-25-13(22)10-7-9(20(23)24)5-6-11(10)26-14-16-17-18-19(14)4/h5-7H,8H2,1-4H3