butyl 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]carbonylamino]benzoate

Systemtic Name: butyl 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]carbonylamino]benzoate Openeye Name: butyl 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoyl]amino]benzoate CAS Name: 4-[[[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]-oxomethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate Traditional Name: 4-[[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoyl]amino]benzoic acid butyl ester Formula: C21H21N5O5S MolecularWeight: 455.48694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5S/c1-3-4-11-31-20(28)14-5-8-16(9-6-14)23-19(27)15-7-10-18(17(12-15)26(29)30)32-21-24-22-13-25(21)2/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,27)