3-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[2-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[[2-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[[2-keto-2-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]ethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C24H30N5O2S+ MolecularWeight: 452.5923

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CSC3=NNC(=O)N3CCC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CSC3=NNC(=O)N3CCC4=CC=CC=C4

InChI

InChI=1S/C24H29N5O2S/c1-19-6-5-9-21(16-19)17-27-12-14-28(15-13-27)22(30)18-32-24-26-25-23(31)29(24)11-10-20-7-3-2-4-8-20/h2-9,16H,10-15,17-18H2,1H3,(H,25,31)/p+1