4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxy-chromen-2-one

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxy-chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxy-chromen-2-one CAS Name: 4-[[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]-7-methoxy-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one Traditional Name: 7-methoxy-4-[[(5-phenyl-4-piperonyl-1,2,4-triazol-3-yl)thio]methyl]coumarin Formula: C27H21N3O5S MolecularWeight: 499.53774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(=CC(=O)O2)CSC3=NN=C(N3CC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6

Isomeric SMILES

COC1=CC2=C(C=C1)C(=CC(=O)O2)CSC3=NN=C(N3CC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6

InChI

InChI=1S/C27H21N3O5S/c1-32-20-8-9-21-19(12-25(31)35-23(21)13-20)15-36-27-29-28-26(18-5-3-2-4-6-18)30(27)14-17-7-10-22-24(11-17)34-16-33-22/h2-13H,14-16H2,1H3