6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

C22H12F2N6 — CID 59320399

About 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (PubChem CID 59320399) has the molecular formula C22H12F2N6 and a molecular weight of 398.38 g/mol. Its IUPAC name is 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.

Molecular Properties

• Compound Name: 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
• PubChem CID: 59320399
• Molecular Formula: C22H12F2N6
• Molecular Weight: 398.38 g/mol
• Exact Mass: 398.11
• IUPAC Name: 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
• SMILES: [C-]#[N+]c1cccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)c1
• InChI: InChI=1S/C22H12F2N6/c1-25-17-6-2-4-15(13-17)19-9-10-20-27-28-21(30(20)29-19)22(23,24)16-7-8-18-14(12-16)5-3-11-26-18/h2-13H
• InChIKey: FILHOYWAEFONAM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 60.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.38
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?

The IUPAC name of 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (CID 59320399) is 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.

What is the SMILES notation for 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?

The canonical SMILES for 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is [C-]#[N+]c1cccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)c1.

What is the InChIKey of 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?

The InChIKey is FILHOYWAEFONAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2N6/c1-25-17-6-2-4-15(13-17)19-9-10-20-27-28-21(30(20)29-19)22(23,24)16-7-8-18-14(12-16)5-3-11-26-18/h2-13H.

What are the key properties of 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?

6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline has a molecular weight of 398.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[difluoro-[6-(3-isocyanophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is sourced from PubChem (CID 59320399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).