N-[[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-4-propan-2-yloxy-benzamide

Systemtic Name: N-[[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-4-propan-2-yloxy-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-4-isopropoxy-benzamide CAS Name: N-[[[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-4-propan-2-yloxybenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-4-propan-2-yloxybenzamide Traditional Name: N-[[3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]thiocarbamoyl]-4-isopropoxy-benzamide Formula: C21H23N5O2S2 MolecularWeight: 441.56962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=S)NC(=O)C2=CC=C(C=C2)OC(C)C)SCC3=CC=CC=C3

Isomeric SMILES

CC1=NN=C(N1NC(=S)NC(=O)C2=CC=C(C=C2)OC(C)C)SCC3=CC=CC=C3

InChI

InChI=1S/C21H23N5O2S2/c1-14(2)28-18-11-9-17(10-12-18)19(27)22-20(29)25-26-15(3)23-24-21(26)30-13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H2,22,25,27,29)