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

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methylsulfanyl]benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate CAS Name: 2-[(1-phenyl-5-tetrazolyl)methylthio]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate Traditional Name: 2-[(1-phenyltetrazol-5-yl)methylthio]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SCC2=NN=NN2C3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SCC2=NN=NN2C3=CC=CC=C3

InChI

InChI=1S/C21H22N4O3S/c1-21(2,3)18(26)13-28-20(27)16-11-7-8-12-17(16)29-14-19-22-23-24-25(19)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3