2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione CAS Name: 2-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione Formula: C21H26N5OS+ MolecularWeight: 396.52904

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=S)N1C2=CC=CC=C2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CC1=NN(C(=S)N1C2=CC=CC=C2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C21H25N5OS/c1-17-22-25(21(28)26(17)19-6-4-3-5-7-19)16-23-12-14-24(15-13-23)18-8-10-20(27-2)11-9-18/h3-11H,12-16H2,1-2H3/p+1