4-[[5-[(2-oxidanylideneazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzenecarbonitrile

Systemtic Name: 4-[[5-[(2-oxidanylideneazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzenecarbonitrile Openeye Name: 4-[[5-[(2-oxoazepan-1-yl)methyl]-4-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile CAS Name: 4-[[[5-[(2-oxo-1-azepanyl)methyl]-4-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile IUPAC Name: 4-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile Traditional Name: 4-[[[5-[(2-ketoazepan-1-yl)methyl]-4-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile Formula: C22H22N6OS MolecularWeight: 418.51468

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H22N6OS/c23-13-17-7-9-18(10-8-17)16-30-22-26-25-20(28(22)19-5-4-11-24-14-19)15-27-12-3-1-2-6-21(27)29/h4-5,7-11,14H,1-3,6,12,15-16H2