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

Systemtic Name: tert-butyl 4-[(5-propan-2-yl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[(5-isopropyl-3-thioxo-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(5-propan-2-yl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(5-propan-2-yl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(5-isopropyl-3-thioxo-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C15H28N5O2S+ MolecularWeight: 342.48012

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NC(=S)N(N1)C[NH+]2CCN(CC2)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)C1=NC(=S)N(N1)C[NH+]2CCN(CC2)C(=O)OC(C)(C)C

InChI

InChI=1S/C15H27N5O2S/c1-11(2)12-16-13(23)20(17-12)10-18-6-8-19(9-7-18)14(21)22-15(3,4)5/h11H,6-10H2,1-5H3,(H,16,17,23)/p+1