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

Systemtic Name: (2-oxidanylidene-2-phenylazanyl-ethyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (2-anilino-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-anilino-2-oxoethyl) ester IUPAC Name: (2-anilino-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-anilino-2-keto-ethyl) ester Formula: C18H15N5O5S MolecularWeight: 413.4072

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H15N5O5S/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/h2-9,11H,10H2,1H3,(H,20,24)