4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide

Systemtic Name: 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]-3-nitro-benzamide Formula: C16H12BrN5O3S MolecularWeight: 434.26718

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=NC(=NN2)SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])Br

Isomeric SMILES

C1=CC=C(C(=C1)C2=NC(=NN2)SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])Br

InChI

InChI=1S/C16H12BrN5O3S/c17-12-4-2-1-3-11(12)15-19-16(21-20-15)26-8-10-6-5-9(14(18)23)7-13(10)22(24)25/h1-7H,8H2,(H2,18,23)(H,19,20,21)