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

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(1-adamantyl)-1-methyl-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 [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 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-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C23H26N4O5S MolecularWeight: 470.54134

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)SC5=NN=CN5C)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)SC5=NN=CN5C)[N+](=O)[O-]

InChI

InChI=1S/C23H26N4O5S/c1-13(20(28)23-9-14-5-15(10-23)7-16(6-14)11-23)32-21(29)17-3-4-19(18(8-17)27(30)31)33-22-25-24-12-26(22)2/h3-4,8,12-16H,5-7,9-11H2,1-2H3