4-[4-(phenylmethyl)-3-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one

Systemtic Name: 4-[4-(phenylmethyl)-3-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one Openeye Name: 4-[4-benzyl-3-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one CAS Name: 4-[4-(phenylmethyl)-3-[2-(1-piperidin-1-iumyl)ethylthio]-1H-1,2,4-triazol-5-ylidene]-1-cyclohexa-2,5-dienone IUPAC Name: 4-[4-benzyl-3-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one Traditional Name: 4-[4-benzyl-3-(2-piperidin-1-ium-1-ylethylthio)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one Formula: C22H27N4OS+ MolecularWeight: 395.54098

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CCSC2=NNC(=C3C=CC(=O)C=C3)N2CC4=CC=CC=C4

Isomeric SMILES

C1CC[NH+](CC1)CCSC2=NNC(=C3C=CC(=O)C=C3)N2CC4=CC=CC=C4

InChI

InChI=1S/C22H26N4OS/c27-20-11-9-19(10-12-20)21-23-24-22(26(21)17-18-7-3-1-4-8-18)28-16-15-25-13-5-2-6-14-25/h1,3-4,7-12,23H,2,5-6,13-17H2/p+1