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

Systemtic Name: [1-(cyclohexylmethylamino)-1-oxidanylidene-propan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-2-keto-1-methyl-ethyl] ester Formula: C20H25N5O5S MolecularWeight: 447.508

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1CCCCC1)OC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NCC1CCCCC1)OC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C20H25N5O5S/c1-13(18(26)21-11-14-6-4-3-5-7-14)30-19(27)15-8-9-17(16(10-15)25(28)29)31-20-23-22-12-24(20)2/h8-10,12-14H,3-7,11H2,1-2H3,(H,21,26)