N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C20H20N6O3S — CID 42109279

About N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 42109279) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 42109279
• Molecular Formula: C20H20N6O3S
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.13
• IUPAC Name: N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: COc1cccc(-c2nnc3ccc(OCCNC(=O)c4sc(C)nc4C)nn23)c1
• InChI: InChI=1S/C20H20N6O3S/c1-12-18(30-13(2)22-12)20(27)21-9-10-29-17-8-7-16-23-24-19(26(16)25-17)14-5-4-6-15(11-14)28-3/h4-8,11H,9-10H2,1-3H3,(H,21,27)
• InChIKey: YMULWHOFTVNAEQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 103.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 42109279) is N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1cccc(-c2nnc3ccc(OCCNC(=O)c4sc(C)nc4C)nn23)c1.

What is the InChIKey of N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is YMULWHOFTVNAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-12-18(30-13(2)22-12)20(27)21-9-10-29-17-8-7-16-23-24-19(26(16)25-17)14-5-4-6-15(11-14)28-3/h4-8,11H,9-10H2,1-3H3,(H,21,27).

What are the key properties of N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42109279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).