2-methyl-1-[4-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]propan-1-one

Systemtic Name: 2-methyl-1-[4-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]propan-1-one Openeye Name: 2-methyl-1-[4-[[4-phenyl-3-(1-piperidyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]propan-1-one CAS Name: 2-methyl-1-[4-[[4-phenyl-3-(1-piperidinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumyl]-1-propanone IUPAC Name: 2-methyl-1-[4-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]propan-1-one Traditional Name: 2-methyl-1-[4-[(4-phenyl-3-piperidino-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]propan-1-one Formula: C22H33N6OS+ MolecularWeight: 429.60202

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)N3CCCCC3)C4=CC=CC=C4

Isomeric SMILES

CC(C)C(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)N3CCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C22H32N6OS/c1-18(2)20(29)25-15-13-24(14-16-25)17-27-22(30)28(19-9-5-3-6-10-19)21(23-27)26-11-7-4-8-12-26/h3,5-6,9-10,18H,4,7-8,11-17H2,1-2H3/p+1