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

Systemtic Name: tert-butyl 4-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[[4-(2-furylmethyl)-3-isopropyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-(2-furanylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-(2-furfuryl)-3-isopropyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C20H32N5O3S+ MolecularWeight: 422.56478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NN(C(=S)N1CC2=CC=CO2)C[NH+]3CCN(CC3)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)C1=NN(C(=S)N1CC2=CC=CO2)C[NH+]3CCN(CC3)C(=O)OC(C)(C)C

InChI

InChI=1S/C20H31N5O3S/c1-15(2)17-21-25(18(29)24(17)13-16-7-6-12-27-16)14-22-8-10-23(11-9-22)19(26)28-20(3,4)5/h6-7,12,15H,8-11,13-14H2,1-5H3/p+1