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

Systemtic Name: [2-(butylamino)-2-oxidanylidene-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(butylamino)-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-(butylamino)-2-oxoethyl] ester IUPAC Name: [2-(butylamino)-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-(butylamino)-2-keto-ethyl] ester Formula: C16H19N5O5S MolecularWeight: 393.41756

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)COC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

Isomeric SMILES

CCCCNC(=O)COC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

InChI

InChI=1S/C16H19N5O5S/c1-3-4-7-17-14(22)9-26-15(23)11-5-6-13(12(8-11)21(24)25)27-16-19-18-10-20(16)2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,17,22)