5-(4-chlorophenyl)-4-(phenylmethyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-chlorophenyl)-4-(phenylmethyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 4-benzyl-5-(4-chlorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-(4-chlorophenyl)-4-(phenylmethyl)-2-(1-piperidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 4-benzyl-5-(4-chlorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 4-benzyl-5-(4-chlorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C21H24ClN4S+ MolecularWeight: 399.96006

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4

Isomeric SMILES

C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4

InChI

InChI=1S/C21H23ClN4S/c22-19-11-9-18(10-12-19)20-23-26(16-24-13-5-2-6-14-24)21(27)25(20)15-17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2/p+1