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

Systemtic Name: 2-[[5-[(2-oxidanylideneazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione Openeye Name: 2-[[5-[(2-oxoazepan-1-yl)methyl]-4-(2-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindoline-1,3-dione CAS Name: 2-[[[5-[(2-oxo-1-azepanyl)methyl]-4-(2-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]isoindole-1,3-dione IUPAC Name: 2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione Traditional Name: 2-[[[5-[(2-ketoazepan-1-yl)methyl]-4-(2-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]isoindoline-1,3-quinone Formula: C23H22N6O3S MolecularWeight: 462.52418

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CC=CC=N3)SCN4C(=O)C5=CC=CC=C5C4=O

Isomeric SMILES

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CC=CC=N3)SCN4C(=O)C5=CC=CC=C5C4=O

InChI

InChI=1S/C23H22N6O3S/c30-20-11-2-1-7-13-27(20)14-19-25-26-23(29(19)18-10-5-6-12-24-18)33-15-28-21(31)16-8-3-4-9-17(16)22(28)32/h3-6,8-10,12H,1-2,7,11,13-15H2