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

Systemtic Name: [2-(cyclopropylamino)-2-oxidanylidene-1-phenyl-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(cyclopropylamino)-2-oxo-1-phenyl-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-(cyclopropylamino)-2-oxo-1-phenylethyl] ester IUPAC Name: [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 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-(cyclopropylamino)-2-keto-1-phenyl-ethyl] ester Formula: C21H19N5O5S MolecularWeight: 453.47106

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OC(C3=CC=CC=C3)C(=O)NC4CC4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OC(C3=CC=CC=C3)C(=O)NC4CC4)[N+](=O)[O-]

InChI

InChI=1S/C21H19N5O5S/c1-25-12-22-24-21(25)32-17-10-7-14(11-16(17)26(29)30)20(28)31-18(13-5-3-2-4-6-13)19(27)23-15-8-9-15/h2-7,10-12,15,18H,8-9H2,1H3,(H,23,27)