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

Systemtic Name: 1-(azepan-1-yl)-2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-azepanyl)-2-[[4-(phenylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C22H25N5OS MolecularWeight: 407.5318

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CN=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CN=CC=C4

InChI

InChI=1S/C22H25N5OS/c28-20(26-13-6-1-2-7-14-26)17-29-22-25-24-21(19-11-8-12-23-15-19)27(22)16-18-9-4-3-5-10-18/h3-5,8-12,15H,1-2,6-7,13-14,16-17H2