2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione CAS Name: 2-[[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]methyl]-4-phenyl-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione Formula: C21H22N5S2+ MolecularWeight: 408.56288

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1C2=NC3=CC=CC=C3S2)CN4C(=S)N(C=N4)C5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CCC1C2=NC3=CC=CC=C3S2)CN4C(=S)N(C=N4)C5=CC=CC=C5

InChI

InChI=1S/C21H21N5S2/c27-21-25(17-6-2-1-3-7-17)14-22-26(21)15-24-12-10-16(11-13-24)20-23-18-8-4-5-9-19(18)28-20/h1-9,14,16H,10-13,15H2/p+1