O-methyl N-[[1-[3-fluoranyl-4-(4-pyridin-4-ylcarbonylpiperazin-1-yl)phenyl]-1,2,3-triazol-4-yl]methyl]carbamothioate

Systemtic Name: O-methyl N-[[1-[3-fluoranyl-4-(4-pyridin-4-ylcarbonylpiperazin-1-yl)phenyl]-1,2,3-triazol-4-yl]methyl]carbamothioate Openeye Name: O-methyl N-[[1-[3-fluoro-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate CAS Name: N-[[1-[3-fluoro-4-[4-[oxo(pyridin-4-yl)methyl]-1-piperazinyl]phenyl]-4-triazolyl]methyl]carbamothioic acid O-methyl ester IUPAC Name: O-methyl N-[[1-[3-fluoro-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate Traditional Name: N-[[1-[3-fluoro-4-(4-isonicotinoylpiperazino)phenyl]triazol-4-yl]methyl]thiocarbamic acid O-methyl ester Formula: C21H22FN7O2S MolecularWeight: 455.508483

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=S)NCC1=CN(N=N1)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)C4=CC=NC=C4)F

Isomeric SMILES

COC(=S)NCC1=CN(N=N1)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)C4=CC=NC=C4)F

InChI

InChI=1S/C21H22FN7O2S/c1-31-21(32)24-13-16-14-29(26-25-16)17-2-3-19(18(22)12-17)27-8-10-28(11-9-27)20(30)15-4-6-23-7-5-15/h2-7,12,14H,8-11,13H2,1H3,(H,24,32)