methyl 2-methylsulfanyl-4,6-bis[4-(1,2,4-triazol-1-yl)phenyl]benzoate

Systemtic Name: methyl 2-methylsulfanyl-4,6-bis[4-(1,2,4-triazol-1-yl)phenyl]benzoate Openeye Name: methyl 2-methylsulfanyl-4,6-bis[4-(1,2,4-triazol-1-yl)phenyl]benzoate CAS Name: 2-(methylthio)-4,6-bis[4-(1,2,4-triazol-1-yl)phenyl]benzoic acid methyl ester IUPAC Name: methyl 2-methylsulfanyl-4,6-bis[4-(1,2,4-triazol-1-yl)phenyl]benzoate Traditional Name: 2-(methylthio)-4,6-bis[4-(1,2,4-triazol-1-yl)phenyl]benzoic acid methyl ester Formula: C25H20N6O2S MolecularWeight: 468.5303

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=C(C=C1SC)C2=CC=C(C=C2)N3C=NC=N3)C4=CC=C(C=C4)N5C=NC=N5

Isomeric SMILES

COC(=O)C1=C(C=C(C=C1SC)C2=CC=C(C=C2)N3C=NC=N3)C4=CC=C(C=C4)N5C=NC=N5

InChI

InChI=1S/C25H20N6O2S/c1-33-25(32)24-22(18-5-9-21(10-6-18)31-16-27-14-29-31)11-19(12-23(24)34-2)17-3-7-20(8-4-17)30-15-26-13-28-30/h3-16H,1-2H3