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

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 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 (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 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 (2-keto-3,3-dimethyl-butyl) ester Formula: C16H18N4O5S MolecularWeight: 378.40292

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

InChI

InChI=1S/C16H18N4O5S/c1-16(2,3)13(21)8-25-14(22)10-5-6-12(11(7-10)20(23)24)26-15-18-17-9-19(15)4/h5-7,9H,8H2,1-4H3