3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one

C20H14F2N8O2 — CID 91808138

About 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one

3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one (PubChem CID 91808138) has the molecular formula C20H14F2N8O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one
• PubChem CID: 91808138
• Molecular Formula: C20H14F2N8O2
• Molecular Weight: 436.38 g/mol
• Exact Mass: 436.12
• IUPAC Name: 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one
• SMILES: C/C(=N\n1cc(O)[nH]c1=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1
• InChI: InChI=1S/C20H14F2N8O2/c1-11(27-29-10-17(31)24-19(29)32)14-6-7-16-25-26-18(30(16)28-14)20(21,22)13-4-5-15-12(9-13)3-2-8-23-15/h2-10,31H,1H3,(H,24,32)/b27-11+
• InChIKey: OWZKMIGWAMHMJM-LUOAPIJWSA-N
• XLogP: 2.28
• TPSA: 126.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.38
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one?

The IUPAC name of 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one (CID 91808138) is 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one.

What is the SMILES notation for 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one?

The canonical SMILES for 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one is C/C(=N\n1cc(O)[nH]c1=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1.

What is the InChIKey of 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one?

The InChIKey is OWZKMIGWAMHMJM-LUOAPIJWSA-N. The full InChI is InChI=1S/C20H14F2N8O2/c1-11(27-29-10-17(31)24-19(29)32)14-6-7-16-25-26-18(30(16)28-14)20(21,22)13-4-5-15-12(9-13)3-2-8-23-15/h2-10,31H,1H3,(H,24,32)/b27-11+.

What are the key properties of 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one?

3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one has a molecular weight of 436.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-5-hydroxy-1H-imidazol-2-one is sourced from PubChem (CID 91808138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).