ethyl 4-[[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[1-(p-tolylmethyl)-1,2,4-triazol-3-yl]carbamothioylamino]benzoate CAS Name: 4-[[[[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate Traditional Name: 4-[[1-(4-methylbenzyl)-1,2,4-triazol-3-yl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C20H21N5O2S MolecularWeight: 395.47804

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=NN(C=N2)CC3=CC=C(C=C3)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=NN(C=N2)CC3=CC=C(C=C3)C

InChI

InChI=1S/C20H21N5O2S/c1-3-27-18(26)16-8-10-17(11-9-16)22-20(28)23-19-21-13-25(24-19)12-15-6-4-14(2)5-7-15/h4-11,13H,3,12H2,1-2H3,(H2,22,23,24,28)