ethyl 5-methyl-7-(4-nitrophenyl)-2-(phenylmethylsulfanyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Systemtic Name: ethyl 5-methyl-7-(4-nitrophenyl)-2-(phenylmethylsulfanyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate Openeye Name: ethyl 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate CAS Name: 5-methyl-7-(4-nitrophenyl)-2-(phenylmethylthio)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester IUPAC Name: ethyl 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate Traditional Name: 2-(benzylthio)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester Formula: C22H21N5O4S MolecularWeight: 451.49824

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C2N=C(NN2C1C3=CC=C(C=C3)[N+](=O)[O-])SCC4=CC=CC=C4)C

Isomeric SMILES

CCOC(=O)C1=C(N=C2N=C(NN2C1C3=CC=C(C=C3)[N+](=O)[O-])SCC4=CC=CC=C4)C

InChI

InChI=1S/C22H21N5O4S/c1-3-31-20(28)18-14(2)23-21-24-22(32-13-15-7-5-4-6-8-15)25-26(21)19(18)16-9-11-17(12-10-16)27(29)30/h4-12,19H,3,13H2,1-2H3,(H,23,24,25)