2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

C25H19N5O4S — CID 43971686

About 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (PubChem CID 43971686) has the molecular formula C25H19N5O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
• PubChem CID: 43971686
• Molecular Formula: C25H19N5O4S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.12
• IUPAC Name: 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
• SMILES: CC(Oc1ccc2c(c1)OCO2)C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1
• InChI: InChI=1S/C25H19N5O4S/c1-15(34-18-7-9-20-21(13-18)33-14-32-20)25(31)26-17-5-2-4-16(12-17)19-8-10-23-27-28-24(30(23)29-19)22-6-3-11-35-22/h2-13,15H,14H2,1H3,(H,26,31)
• InChIKey: JSPBURLBUXWZJO-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (CID 43971686) is 2-(1,3-benzodioxol-5-yloxy)-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-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is CC(Oc1ccc2c(c1)OCO2)C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The InChIKey is JSPBURLBUXWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4S/c1-15(34-18-7-9-20-21(13-18)33-14-32-20)25(31)26-17-5-2-4-16(12-17)19-8-10-23-27-28-24(30(23)29-19)22-6-3-11-35-22/h2-13,15H,14H2,1H3,(H,26,31).

What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide has a molecular weight of 485.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yloxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 43971686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).