tert-butyl 4-[4-(1-butan-2-yl-5-oxidanylidene-1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(1-butan-2-yl-5-oxidanylidene-1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[4-(5-oxo-1-sec-butyl-1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxylate CAS Name: 4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxylate Traditional Name: 4-[4-(5-keto-1-sec-butyl-1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H31N5O3 MolecularWeight: 401.50254

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C(=O)OC(C)(C)C

Isomeric SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C(=O)OC(C)(C)C

InChI

InChI=1S/C21H31N5O3/c1-6-16(2)26-19(27)25(15-22-26)18-9-7-17(8-10-18)23-11-13-24(14-12-23)20(28)29-21(3,4)5/h7-10,15-16H,6,11-14H2,1-5H3