tert-butyl 4-[[4-(phenylmethyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[[4-(phenylmethyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[[4-benzyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-(phenylmethyl)-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(4-benzyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-benzyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C24H31N6O2S+ MolecularWeight: 467.60694

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C24H30N6O2S/c1-24(2,3)32-23(31)28-14-12-27(13-15-28)18-30-22(33)29(17-19-8-5-4-6-9-19)21(26-30)20-10-7-11-25-16-20/h4-11,16H,12-15,17-18H2,1-3H3/p+1