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

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 5-nitro-2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanyl-benzoate CAS Name: 5-nitro-2-[(1-phenyl-5-tetrazolyl)thio]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate Traditional Name: 5-nitro-2-[(1-phenyltetrazol-5-yl)thio]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C20H19N5O5S MolecularWeight: 441.46036

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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=NN2C3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=NN=NN2C3=CC=CC=C3

InChI

InChI=1S/C20H19N5O5S/c1-20(2,3)17(26)12-30-18(27)15-11-14(25(28)29)9-10-16(15)31-19-21-22-23-24(19)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3