ethyl 4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[3-(2-pyridinyl)-1H-1,2,4-triazol-5-yl]-1-piperidinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C22H24N6O2S MolecularWeight: 436.52996

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCC(CC2)C3=NC(=NN3)C4=CC=CC=N4

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCC(CC2)C3=NC(=NN3)C4=CC=CC=N4

InChI

InChI=1S/C22H24N6O2S/c1-2-30-21(29)16-6-8-17(9-7-16)24-22(31)28-13-10-15(11-14-28)19-25-20(27-26-19)18-5-3-4-12-23-18/h3-9,12,15H,2,10-11,13-14H2,1H3,(H,24,31)(H,25,26,27)