1-[3-[[5-heptyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxy-phenyl]ethanone

Systemtic Name: 1-[3-[[5-heptyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxy-phenyl]ethanone Openeye Name: 1-[3-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxy-phenyl]ethanone CAS Name: 1-[3-[[[5-heptyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-4-methoxyphenyl]ethanone IUPAC Name: 1-[3-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone Traditional Name: 1-[3-[[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)thio]methyl]-4-methoxy-phenyl]ethanone Formula: C26H33N3O2S MolecularWeight: 451.62412

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=NN=C(N1CC2=CC=CC=C2)SCC3=C(C=CC(=C3)C(=O)C)OC

Isomeric SMILES

CCCCCCCC1=NN=C(N1CC2=CC=CC=C2)SCC3=C(C=CC(=C3)C(=O)C)OC

InChI

InChI=1S/C26H33N3O2S/c1-4-5-6-7-11-14-25-27-28-26(29(25)18-21-12-9-8-10-13-21)32-19-23-17-22(20(2)30)15-16-24(23)31-3/h8-10,12-13,15-17H,4-7,11,14,18-19H2,1-3H3