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

C25H21N5OS — CID 16872894

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

2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide (PubChem CID 16872894) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
• PubChem CID: 16872894
• Molecular Formula: C25H21N5OS
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.15
• IUPAC Name: 2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
• SMILES: CCC(C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccccc1
• InChI: InChI=1S/C25H21N5OS/c1-2-20(17-8-4-3-5-9-17)25(31)26-19-11-6-10-18(16-19)21-13-14-23-27-28-24(30(23)29-21)22-12-7-15-32-22/h3-16,20H,2H2,1H3,(H,26,31)
• InChIKey: ANZXEMWLGHRIQO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide (CID 16872894) is 2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide.

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

The canonical SMILES for 2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide is CCC(C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccccc1.

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

The InChIKey is ANZXEMWLGHRIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-2-20(17-8-4-3-5-9-17)25(31)26-19-11-6-10-18(16-19)21-13-14-23-27-28-24(30(23)29-21)22-12-7-15-32-22/h3-16,20H,2H2,1H3,(H,26,31).

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

2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide has a molecular weight of 439.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide is sourced from PubChem (CID 16872894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).