3-[[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

Systemtic Name: 3-[[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one Openeye Name: 3-[[5-(azepan-1-ylsulfonyl)-2-pyridyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one CAS Name: 3-[[[5-(1-azepanylsulfonyl)-2-pyridinyl]thio]methyl]-1,2,3-benzotriazin-4-one IUPAC Name: 3-[[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one Traditional Name: 3-[[[5-(azepan-1-ylsulfonyl)-2-pyridyl]thio]methyl]-1,2,3-benzotriazin-4-one Formula: C19H21N5O3S2 MolecularWeight: 431.53174

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCN3C(=O)C4=CC=CC=C4N=N3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCN3C(=O)C4=CC=CC=C4N=N3

InChI

InChI=1S/C19H21N5O3S2/c25-19-16-7-3-4-8-17(16)21-22-24(19)14-28-18-10-9-15(13-20-18)29(26,27)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12,14H2