2-(azepan-1-ium-1-ylmethyl)-5-phenyl-4-prop-2-enyl-1,2,4-triazole-3-thione

Systemtic Name: 2-(azepan-1-ium-1-ylmethyl)-5-phenyl-4-prop-2-enyl-1,2,4-triazole-3-thione Openeye Name: 4-allyl-2-(azepan-1-ium-1-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione CAS Name: 2-(1-azepan-1-iumylmethyl)-5-phenyl-4-prop-2-enyl-1,2,4-triazole-3-thione IUPAC Name: 2-(azepan-1-ium-1-ylmethyl)-5-phenyl-4-prop-2-enyl-1,2,4-triazole-3-thione Traditional Name: 4-allyl-2-(azepan-1-ium-1-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione Formula: C18H25N4S+ MolecularWeight: 329.4829

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN(C1=S)C[NH+]2CCCCCC2)C3=CC=CC=C3

Isomeric SMILES

C=CCN1C(=NN(C1=S)C[NH+]2CCCCCC2)C3=CC=CC=C3

InChI

InChI=1S/C18H24N4S/c1-2-12-21-17(16-10-6-5-7-11-16)19-22(18(21)23)15-20-13-8-3-4-9-14-20/h2,5-7,10-11H,1,3-4,8-9,12-15H2/p+1