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

Systemtic Name: 1-(azepan-1-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-azepanyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C21H23N5OS MolecularWeight: 393.50522

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4

InChI

InChI=1S/C21H23N5OS/c27-19(25-14-6-1-2-7-15-25)16-28-21-24-23-20(17-10-12-22-13-11-17)26(21)18-8-4-3-5-9-18/h3-5,8-13H,1-2,6-7,14-16H2