[2-(5-methyl-2-propan-2-yl-cyclohexyl)oxy-2-oxidanylidene-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [2-(5-methyl-2-propan-2-yl-cyclohexyl)oxy-2-oxidanylidene-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(2-isopropyl-5-methyl-cyclohexoxy)-2-oxo-ethyl] 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 [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] ester IUPAC Name: [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 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-(2-isopropyl-5-methyl-cyclohexoxy)-2-keto-ethyl] ester Formula: C22H28N4O6S MolecularWeight: 476.54592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-])C(C)C

Isomeric SMILES

CC1CCC(C(C1)OC(=O)COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-])C(C)C

InChI

InChI=1S/C22H28N4O6S/c1-13(2)16-7-5-14(3)9-18(16)32-20(27)11-31-21(28)15-6-8-19(17(10-15)26(29)30)33-22-24-23-12-25(22)4/h6,8,10,12-14,16,18H,5,7,9,11H2,1-4H3