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

Systemtic Name: [1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-yl]-phenyl-methanone Openeye Name: [1-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-yl]-phenyl-methanone CAS Name: [1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumyl]-phenylmethanone IUPAC Name: [1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-yl]-phenylmethanone Traditional Name: [1-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-yl]-phenyl-methanone Formula: C26H33N4OS+ MolecularWeight: 449.63142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H32N4OS/c1-26(2,3)22-12-10-21(11-13-22)24-27-30(25(32)28(24)4)18-29-16-14-20(15-17-29)23(31)19-8-6-5-7-9-19/h5-13,20H,14-18H2,1-4H3/p+1