ethyl 3-[4-(4-bromophenyl)-2-tert-butyl-5-phenyl-1,2,4-triazol-4-ium-3-yl]-3-ethoxy-3-oxidanyl-propanoate

Systemtic Name: ethyl 3-[4-(4-bromophenyl)-2-tert-butyl-5-phenyl-1,2,4-triazol-4-ium-3-yl]-3-ethoxy-3-oxidanyl-propanoate Openeye Name: ethyl 3-[4-(4-bromophenyl)-2-tert-butyl-5-phenyl-1,2,4-triazol-4-ium-3-yl]-3-ethoxy-3-hydroxy-propanoate CAS Name: 3-[4-(4-bromophenyl)-2-tert-butyl-5-phenyl-1,2,4-triazol-4-ium-3-yl]-3-ethoxy-3-hydroxypropanoic acid ethyl ester IUPAC Name: ethyl 3-[4-(4-bromophenyl)-2-tert-butyl-5-phenyl-1,2,4-triazol-4-ium-3-yl]-3-ethoxy-3-hydroxypropanoate Traditional Name: 3-[4-(4-bromophenyl)-2-tert-butyl-5-phenyl-1,2,4-triazol-4-ium-3-yl]-3-ethoxy-3-hydroxy-propionic acid ethyl ester Formula: C25H31BrN3O4+ MolecularWeight: 517.43534

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C1=[N+](C(=NN1C(C)(C)C)C2=CC=CC=C2)C3=CC=C(C=C3)Br)(O)OCC

Isomeric SMILES

CCOC(=O)CC(C1=[N+](C(=NN1C(C)(C)C)C2=CC=CC=C2)C3=CC=C(C=C3)Br)(O)OCC

InChI

InChI=1S/C25H31BrN3O4/c1-6-32-21(30)17-25(31,33-7-2)23-28(20-15-13-19(26)14-16-20)22(18-11-9-8-10-12-18)27-29(23)24(3,4)5/h8-16,31H,6-7,17H2,1-5H3/q+1