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

Systemtic Name: [2-oxidanylidene-2-(propylcarbamoylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-oxo-2-(propylcarbamoylamino)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-oxo-2-[[oxo(propylamino)methyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-(propylcarbamoylamino)ethyl] 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-keto-2-(propylcarbamoylamino)ethyl] ester Formula: C16H18N6O6S MolecularWeight: 422.41572

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H18N6O6S/c1-3-6-17-15(25)19-13(23)8-28-14(24)10-4-5-12(11(7-10)22(26)27)29-16-20-18-9-21(16)2/h4-5,7,9H,3,6,8H2,1-2H3,(H2,17,19,23,25)