ethyl 3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]benzoate Openeye Name: ethyl 3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]benzoate CAS Name: 3-[[[[1-(1-benzotriazolylmethyl)-4-pyrazolyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]carbamothioylamino]benzoate Traditional Name: 3-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C20H19N7O2S MolecularWeight: 421.47556

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC(=S)NC2=CN(N=C2)CN3C4=CC=CC=C4N=N3

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=S)NC2=CN(N=C2)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C20H19N7O2S/c1-2-29-19(28)14-6-5-7-15(10-14)22-20(30)23-16-11-21-26(12-16)13-27-18-9-4-3-8-17(18)24-25-27/h3-12H,2,13H2,1H3,(H2,22,23,30)