2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione CAS Name: 2-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(coumaran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Formula: C22H27N5OS+2 MolecularWeight: 409.54768

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CC[NH+](CC3)CN4C(=S)N=C(N4)C5=CC=CC=C5

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CC[NH+](CC3)CN4C(=S)N=C(N4)C5=CC=CC=C5

InChI

InChI=1S/C22H25N5OS/c29-22-23-21(18-4-2-1-3-5-18)24-27(22)16-26-11-9-25(10-12-26)15-17-6-7-20-19(14-17)8-13-28-20/h1-7,14H,8-13,15-16H2,(H,23,24,29)/p+2