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

Systemtic Name: 4-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-chromen-2-one Openeye Name: 4-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-chromen-2-one CAS Name: 4-[[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]thio]methyl]-7-methyl-1-benzopyran-2-one IUPAC Name: 4-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one Traditional Name: 4-[[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]thio]methyl]-7-methyl-coumarin Formula: C27H30ClN3O2S MolecularWeight: 496.064

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=NN=C1SCC2=CC(=O)OC3=C2C=CC(=C3)C)C4=CC=C(C=C4)Cl

Isomeric SMILES

CCCCCCCCN1C(=NN=C1SCC2=CC(=O)OC3=C2C=CC(=C3)C)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H30ClN3O2S/c1-3-4-5-6-7-8-15-31-26(20-10-12-22(28)13-11-20)29-30-27(31)34-18-21-17-25(32)33-24-16-19(2)9-14-23(21)24/h9-14,16-17H,3-8,15,18H2,1-2H3