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

Systemtic Name: [2-(cyclohexylamino)-2-oxidanylidene-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(cyclohexylamino)-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-(cyclohexylamino)-2-oxoethyl] ester IUPAC Name: [2-(cyclohexylamino)-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-(cyclohexylamino)-2-keto-ethyl] ester Formula: C18H21N5O5S MolecularWeight: 419.45484

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NC3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NC3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C18H21N5O5S/c1-22-11-19-21-18(22)29-15-8-7-12(9-14(15)23(26)27)17(25)28-10-16(24)20-13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,20,24)