N-tert-butyl-2-[4-[(4-prop-2-enyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(4-prop-2-enyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]ethanamide Openeye Name: 2-[4-[[4-allyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazine-1,4-diium-1-yl]-N-tert-butyl-acetamide CAS Name: N-tert-butyl-2-[4-[[4-prop-2-enyl-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazine-1,4-diiumyl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(4-prop-2-enyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide Traditional Name: 2-[4-[[4-allyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazine-1,4-diium-1-yl]-N-tert-butyl-acetamide Formula: C21H33N7OS+2 MolecularWeight: 431.59802

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)CC=C

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)CC=C

InChI

InChI=1S/C21H31N7OS/c1-5-9-27-19(17-7-6-8-22-14-17)24-28(20(27)30)16-26-12-10-25(11-13-26)15-18(29)23-21(2,3)4/h5-8,14H,1,9-13,15-16H2,2-4H3,(H,23,29)/p+2