4-methyl-5-[3-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]-1H-1,2,4-triazol-4-ium

Systemtic Name: 4-methyl-5-[3-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]-1H-1,2,4-triazol-4-ium Openeye Name: 4-methyl-5-[3-(p-tolylsulfonyl)allylsulfanyl]-1H-1,2,4-triazol-4-ium CAS Name: 4-methyl-5-[3-(4-methylphenyl)sulfonylprop-2-enylthio]-1H-1,2,4-triazol-4-ium IUPAC Name: 4-methyl-5-[3-(4-methylphenyl)sulfonylprop-2-enylsulfanyl]-1H-1,2,4-triazol-4-ium Traditional Name: 4-methyl-5-(3-tosylallylthio)-1H-1,2,4-triazol-4-ium Formula: C13H16N3O2S2+ MolecularWeight: 310.41504

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C=CCSC2=[N+](C=NN2)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C=CCSC2=[N+](C=NN2)C

InChI

InChI=1S/C13H15N3O2S2/c1-11-4-6-12(7-5-11)20(17,18)9-3-8-19-13-15-14-10-16(13)2/h3-7,9-10H,8H2,1-2H3/p+1