1-(azepan-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[[4-(3-methoxyphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-azepanyl)-2-[[4-(3-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[[4-(3-methoxyphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C22H25N5O2S MolecularWeight: 423.5312

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)N2C(=NN=C2SCC(=O)N3CCCCCC3)C4=CN=CC=C4

Isomeric SMILES

COC1=CC=CC(=C1)N2C(=NN=C2SCC(=O)N3CCCCCC3)C4=CN=CC=C4

InChI

InChI=1S/C22H25N5O2S/c1-29-19-10-6-9-18(14-19)27-21(17-8-7-11-23-15-17)24-25-22(27)30-16-20(28)26-12-4-2-3-5-13-26/h6-11,14-15H,2-5,12-13,16H2,1H3