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

Systemtic Name: (4-bromophenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-bromophenyl) 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) ester IUPAC Name: (4-bromophenyl) 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-bromophenyl) ester Formula: C16H11BrN4O4S MolecularWeight: 435.25194

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OC3=CC=C(C=C3)Br)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OC3=CC=C(C=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C16H11BrN4O4S/c1-20-9-18-19-16(20)26-14-7-2-10(8-13(14)21(23)24)15(22)25-12-5-3-11(17)4-6-12/h2-9H,1H3