[4-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-phenyl-methanone

Systemtic Name: [4-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-phenyl-methanone Openeye Name: [4-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-phenyl-methanone CAS Name: [4-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumyl]-phenylmethanone IUPAC Name: [4-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone Traditional Name: [4-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-phenyl-methanone Formula: C25H32N5OS+ MolecularWeight: 450.61948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C)C[NH+]3CCN(CC3)C(=O)C4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C)C[NH+]3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H31N5OS/c1-25(2,3)21-12-10-19(11-13-21)22-26-30(24(32)27(22)4)18-28-14-16-29(17-15-28)23(31)20-8-6-5-7-9-20/h5-13H,14-18H2,1-4H3/p+1