2-[3-[(3-bromanyl-4-oxidanyl-phenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile

Systemtic Name: 2-[3-[(3-bromanyl-4-oxidanyl-phenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile Openeye Name: 2-[3-[(3-bromo-4-hydroxy-phenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile CAS Name: 2-[3-[[(3-bromo-4-hydroxyphenyl)thio]methyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile IUPAC Name: 2-[3-[(3-bromo-4-hydroxyphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile Traditional Name: 2-[3-[[(3-bromo-4-hydroxy-phenyl)thio]methyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propionitrile Formula: C20H19BrN4OS MolecularWeight: 443.36006

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#N)C1=CC(=CC(=C1)CSC2=CC(=C(C=C2)O)Br)CN3C=NC=N3

Isomeric SMILES

CC(C)(C#N)C1=CC(=CC(=C1)CSC2=CC(=C(C=C2)O)Br)CN3C=NC=N3

InChI

InChI=1S/C20H19BrN4OS/c1-20(2,11-22)16-6-14(9-25-13-23-12-24-25)5-15(7-16)10-27-17-3-4-19(26)18(21)8-17/h3-8,12-13,26H,9-10H2,1-2H3