N,N-diethyl-1-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]-1,2,3-triazole-4-carboxamide

Systemtic Name: N,N-diethyl-1-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]-1,2,3-triazole-4-carboxamide Openeye Name: N,N-diethyl-1-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]triazole-4-carboxamide CAS Name: N,N-diethyl-1-[(3S)-1-[[4-(methylthio)phenyl]methyl]-3-piperidin-1-iumyl]-4-triazolecarboxamide IUPAC Name: N,N-diethyl-1-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]triazole-4-carboxamide Traditional Name: N,N-diethyl-1-[(3S)-1-[4-(methylthio)benzyl]piperidin-1-ium-3-yl]triazole-4-carboxamide Formula: C20H30N5OS+ MolecularWeight: 388.5501

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C(=O)C1=CN(N=N1)C2CCC[NH+](C2)CC3=CC=C(C=C3)SC

Isomeric SMILES

CCN(CC)C(=O)C1=CN(N=N1)[C@H]2CCC[NH+](C2)CC3=CC=C(C=C3)SC

InChI

InChI=1S/C20H29N5OS/c1-4-24(5-2)20(26)19-15-25(22-21-19)17-7-6-12-23(14-17)13-16-8-10-18(27-3)11-9-16/h8-11,15,17H,4-7,12-14H2,1-3H3/p+1/t17-/m0/s1