tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[3-[3-(m-tolyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate CAS Name: 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-oxopropyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate Traditional Name: 4-[3-[3-(m-tolyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H29N5O3S MolecularWeight: 431.55166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=NNC(=S)N2CCC(=O)N3CCN(CC3)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=CC(=C1)C2=NNC(=S)N2CCC(=O)N3CCN(CC3)C(=O)OC(C)(C)C

InChI

InChI=1S/C21H29N5O3S/c1-15-6-5-7-16(14-15)18-22-23-19(30)26(18)9-8-17(27)24-10-12-25(13-11-24)20(28)29-21(2,3)4/h5-7,14H,8-13H2,1-4H3,(H,23,30)