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

Systemtic Name: 4-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxy-chromen-2-one Openeye Name: 4-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxy-chromen-2-one CAS Name: 4-[[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]-7-methoxy-1-benzopyran-2-one IUPAC Name: 4-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one Traditional Name: 4-[[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]-7-methoxy-coumarin Formula: C29H27N3O3S MolecularWeight: 497.60798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=O)OC5=C4C=CC(=C5)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=O)OC5=C4C=CC(=C5)OC

InChI

InChI=1S/C29H27N3O3S/c1-29(2,3)21-12-10-19(11-13-21)27-30-31-28(32(27)22-8-6-5-7-9-22)36-18-20-16-26(33)35-25-17-23(34-4)14-15-24(20)25/h5-17H,18H2,1-4H3