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

Systemtic Name: 4-[[4-azanyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitro-benzamide Formula: C16H13BrN6O3S MolecularWeight: 449.28182

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=NN=C(N2N)SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])Br

Isomeric SMILES

C1=CC=C(C(=C1)C2=NN=C(N2N)SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])Br

InChI

InChI=1S/C16H13BrN6O3S/c17-12-4-2-1-3-11(12)15-20-21-16(22(15)19)27-8-10-6-5-9(14(18)24)7-13(10)23(25)26/h1-7H,8,19H2,(H2,18,24)