4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-chromen-2-one

Systemtic Name: 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-chromen-2-one Openeye Name: 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-chromen-2-one CAS Name: 4-[[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]-7-methyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one Traditional Name: 4-[[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]-7-methyl-coumarin Formula: C27H23N3O2S MolecularWeight: 453.55542

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=CC(=O)O2)CSC3=NN=C(N3C4=CC(=C(C=C4)C)C)C5=CC=CC=C5

Isomeric SMILES

CC1=CC2=C(C=C1)C(=CC(=O)O2)CSC3=NN=C(N3C4=CC(=C(C=C4)C)C)C5=CC=CC=C5

InChI

InChI=1S/C27H23N3O2S/c1-17-9-12-23-21(15-25(31)32-24(23)13-17)16-33-27-29-28-26(20-7-5-4-6-8-20)30(27)22-11-10-18(2)19(3)14-22/h4-15H,16H2,1-3H3