N-tert-butyl-2-[4-[(4-cyclopropyl-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-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[[4-cyclopropyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[[4-cyclopropyl-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-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[[4-cyclopropyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazine-1,4-diium-1-yl]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)C4CC4

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4CC4

InChI

InChI=1S/C21H31N7OS/c1-21(2,3)23-18(29)14-25-9-11-26(12-10-25)15-27-20(30)28(17-6-7-17)19(24-27)16-5-4-8-22-13-16/h4-5,8,13,17H,6-7,9-12,14-15H2,1-3H3,(H,23,29)/p+2