(4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid (4-tert-butyl-2,6-dimethylphenyl)methyl ester IUPAC Name: (4-tert-butyl-2,6-dimethylphenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid (4-tert-butyl-2,6-dimethyl-benzyl) ester Formula: C23H26N4O4S MolecularWeight: 454.54194

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-])C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-])C)C(C)(C)C

InChI

InChI=1S/C23H26N4O4S/c1-14-9-17(23(3,4)5)10-15(2)18(14)12-31-21(28)16-7-8-20(19(11-16)27(29)30)32-22-25-24-13-26(22)6/h7-11,13H,12H2,1-6H3