3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(phenylmethyl)-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(phenylmethyl)-1H-1,2,4-triazol-5-one Openeye Name: 4-benzyl-3-[(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one CAS Name: 3-[(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methylthio]-4-(phenylmethyl)-1H-1,2,4-triazol-5-one IUPAC Name: 4-benzyl-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one Traditional Name: 4-benzyl-3-[(5-ethoxy-2-methyl-coumaran-6-yl)methylthio]-1H-1,2,4-triazol-5-one Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C(=C1)CC(O2)C)CSC3=NNC(=O)N3CC4=CC=CC=C4

Isomeric SMILES

CCOC1=C(C=C2C(=C1)CC(O2)C)CSC3=NNC(=O)N3CC4=CC=CC=C4

InChI

InChI=1S/C21H23N3O3S/c1-3-26-18-10-16-9-14(2)27-19(16)11-17(18)13-28-21-23-22-20(25)24(21)12-15-7-5-4-6-8-15/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,22,25)