N-[(3R)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

Systemtic Name: N-[(3R)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide Openeye Name: N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide CAS Name: N-[(3R)-1-(phenylmethyl)-3-pyrrolidin-1-iumyl]-4-[(1H-1,2,4-triazol-5-ylthio)methyl]benzamide IUPAC Name: N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide Traditional Name: N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-4-[(1H-1,2,4-triazol-5-ylthio)methyl]benzamide Formula: C21H24N5OS+ MolecularWeight: 394.51316

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC1NC(=O)C2=CC=C(C=C2)CSC3=NC=NN3)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](C[C@@H]1NC(=O)C2=CC=C(C=C2)CSC3=NC=NN3)CC4=CC=CC=C4

InChI

InChI=1S/C21H23N5OS/c27-20(18-8-6-17(7-9-18)14-28-21-22-15-23-25-21)24-19-10-11-26(13-19)12-16-4-2-1-3-5-16/h1-9,15,19H,10-14H2,(H,24,27)(H,22,23,25)/p+1/t19-/m1/s1