[(1S)-2-oxidanylidenecyclohexyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [(1S)-2-oxidanylidenecyclohexyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [(1S)-2-oxocyclohexyl] 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 [(1S)-2-oxocyclohexyl] ester IUPAC Name: [(1S)-2-oxocyclohexyl] 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 [(1S)-2-ketocyclohexyl] ester Formula: C16H16N4O5S MolecularWeight: 376.38704

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OC3CCCCC3=O)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)O[C@H]3CCCCC3=O)[N+](=O)[O-]

InChI

InChI=1S/C16H16N4O5S/c1-19-9-17-18-16(19)26-14-7-6-10(8-11(14)20(23)24)15(22)25-13-5-3-2-4-12(13)21/h6-9,13H,2-5H2,1H3/t13-/m0/s1