2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol

C20H20N6O2 — CID 76720055

About 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol

2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol (PubChem CID 76720055) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol.

Molecular Properties

• Compound Name: 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol
• PubChem CID: 76720055
• Molecular Formula: C20H20N6O2
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.16
• IUPAC Name: 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol
• SMILES: CC(=NOC(C)CO)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
• InChI: InChI=1S/C20H20N6O2/c1-13(12-27)28-25-14(2)17-7-8-19-22-23-20(26(19)24-17)11-15-5-6-18-16(10-15)4-3-9-21-18/h3-10,13,27H,11-12H2,1-2H3
• InChIKey: PZTAVFJASSQNBP-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 97.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol?

The IUPAC name of 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol (CID 76720055) is 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol.

What is the SMILES notation for 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol?

The canonical SMILES for 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol is CC(=NOC(C)CO)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1.

What is the InChIKey of 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol?

The InChIKey is PZTAVFJASSQNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-13(12-27)28-25-14(2)17-7-8-19-22-23-20(26(19)24-17)11-15-5-6-18-16(10-15)4-3-9-21-18/h3-10,13,27H,11-12H2,1-2H3.

What are the key properties of 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol?

2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol has a molecular weight of 376.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol is sourced from PubChem (CID 76720055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).