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

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(1-adamantylamino)-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-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-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-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H25N5O5S MolecularWeight: 471.5294

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C22H25N5O5S/c1-26-12-23-25-21(26)33-18-3-2-16(7-17(18)27(30)31)20(29)32-11-19(28)24-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,24,28)