2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

C26H23N5O2S — CID 43971689

About 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (PubChem CID 43971689) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
• PubChem CID: 43971689
• Molecular Formula: C26H23N5O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
• SMILES: Cc1ccc(OC(C)C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cc1C
• InChI: InChI=1S/C26H23N5O2S/c1-16-9-10-21(14-17(16)2)33-18(3)26(32)27-20-7-4-6-19(15-20)22-11-12-24-28-29-25(31(24)30-22)23-8-5-13-34-23/h4-15,18H,1-3H3,(H,27,32)
• InChIKey: PPQKRNXADMWJTR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (CID 43971689) is 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is Cc1ccc(OC(C)C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cc1C.

What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The InChIKey is PPQKRNXADMWJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-16-9-10-21(14-17(16)2)33-18(3)26(32)27-20-7-4-6-19(15-20)22-11-12-24-28-29-25(31(24)30-22)23-8-5-13-34-23/h4-15,18H,1-3H3,(H,27,32).

What are the key properties of 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide has a molecular weight of 469.57 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 43971689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).