5-cyclopropyl-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

Systemtic Name: 5-cyclopropyl-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione Openeye Name: 5-cyclopropyl-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione CAS Name: 5-cyclopropyl-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-4-methyl-1,2,4-triazole-3-thione IUPAC Name: 5-cyclopropyl-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione Traditional Name: 5-cyclopropyl-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione Formula: C20H28N5O4S2+ MolecularWeight: 466.59742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)C5CC5

Isomeric SMILES

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)C5CC5

InChI

InChI=1S/C20H27N5O4S2/c1-22-19(15-3-4-15)21-25(20(22)30)14-23-7-9-24(10-8-23)31(26,27)16-5-6-17-18(13-16)29-12-2-11-28-17/h5-6,13,15H,2-4,7-12,14H2,1H3/p+1