2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone

Systemtic Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone Openeye Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone CAS Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]thio]-1-phenylethanone IUPAC Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone Traditional Name: 2-[[5-butyl-4-(4-nitrobenzyl)-1,2,4-triazol-3-yl]thio]-1-phenyl-ethanone Formula: C21H22N4O3S MolecularWeight: 410.48938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SCC(=O)C3=CC=CC=C3

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SCC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H22N4O3S/c1-2-3-9-20-22-23-21(29-15-19(26)17-7-5-4-6-8-17)24(20)14-16-10-12-18(13-11-16)25(27)28/h4-8,10-13H,2-3,9,14-15H2,1H3