4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-(4-propoxyphenyl)-1,2,4-triazole-3-thione

Systemtic Name: 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-(4-propoxyphenyl)-1,2,4-triazole-3-thione Openeye Name: 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-(4-propoxyphenyl)-1,2,4-triazole-3-thione CAS Name: 4-phenyl-2-(1-piperidin-1-iumylmethyl)-5-(4-propoxyphenyl)-1,2,4-triazole-3-thione IUPAC Name: 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-(4-propoxyphenyl)-1,2,4-triazole-3-thione Traditional Name: 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-(4-propoxyphenyl)-1,2,4-triazole-3-thione Formula: C23H29N4OS+ MolecularWeight: 409.56756

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCCC4

Isomeric SMILES

CCCOC1=CC=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCCC4

InChI

InChI=1S/C23H28N4OS/c1-2-17-28-21-13-11-19(12-14-21)22-24-26(18-25-15-7-4-8-16-25)23(29)27(22)20-9-5-3-6-10-20/h3,5-6,9-14H,2,4,7-8,15-18H2,1H3/p+1