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

Systemtic Name: (4-bromophenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-bromophenyl)methyl 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 (4-bromophenyl)methyl ester IUPAC Name: (4-bromophenyl)methyl 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 (4-bromobenzyl) ester Formula: C17H13BrN4O4S MolecularWeight: 449.27852

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)Br)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C17H13BrN4O4S/c1-21-10-19-20-17(21)27-15-7-4-12(8-14(15)22(24)25)16(23)26-9-11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3