4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-chromen-2-one

Systemtic Name: 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-chromen-2-one Openeye Name: 4-[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-chromen-2-one CAS Name: 4-[[[4-(2,6-diethylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]-7,8-dimethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one Traditional Name: 4-[[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]-7,8-dimethyl-coumarin Formula: C29H28N4O2S MolecularWeight: 496.62322

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SCC3=CC(=O)OC4=C3C=CC(=C4C)C)C5=CN=CC=C5

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SCC3=CC(=O)OC4=C3C=CC(=C4C)C)C5=CN=CC=C5

InChI

InChI=1S/C29H28N4O2S/c1-5-20-9-7-10-21(6-2)26(20)33-28(22-11-8-14-30-16-22)31-32-29(33)36-17-23-15-25(34)35-27-19(4)18(3)12-13-24(23)27/h7-16H,5-6,17H2,1-4H3