2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

Systemtic Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one Openeye Name: 2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one CAS Name: 2-[[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]methyl]-4H-1,3,4-benzoxadiazepin-5-one IUPAC Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one Traditional Name: 2-[[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]-4H-1,3,4-benzoxadiazepin-5-one Formula: C21H19N5O3S MolecularWeight: 421.47226

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC3=NNC(=O)C4=CC=CC=C4O3

Isomeric SMILES

COC1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC3=NNC(=O)C4=CC=CC=C4O3

InChI

InChI=1S/C21H19N5O3S/c1-3-12-26-19(14-8-10-15(28-2)11-9-14)23-25-21(26)30-13-18-22-24-20(27)16-6-4-5-7-17(16)29-18/h3-11H,1,12-13H2,2H3,(H,24,27)