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

Systemtic Name: (4-tert-butylphenyl)methyl 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-nitro-benzoate Openeye Name: (4-tert-butylphenyl)methyl 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(1-methyl-5-tetrazolyl)thio]-5-nitrobenzoic acid (4-tert-butylphenyl)methyl ester IUPAC Name: (4-tert-butylphenyl)methyl 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate Traditional Name: 2-[(1-methyltetrazol-5-yl)thio]-5-nitro-benzoic acid (4-tert-butylbenzyl) ester Formula: C20H21N5O4S MolecularWeight: 427.47684

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=NN=NN3C

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=NN=NN3C

InChI

InChI=1S/C20H21N5O4S/c1-20(2,3)14-7-5-13(6-8-14)12-29-18(26)16-11-15(25(27)28)9-10-17(16)30-19-21-22-23-24(19)4/h5-11H,12H2,1-4H3