N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide

C20H20N6O2S2 — CID 86207183

About N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide (PubChem CID 86207183) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
• PubChem CID: 86207183
• Molecular Formula: C20H20N6O2S2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.11
• IUPAC Name: N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
• SMILES: CSCCC(NC(=O)Cn1nc(-c2cccs2)ccc1=O)c1nnc2ccccn12
• InChI: InChI=1S/C20H20N6O2S2/c1-29-12-9-15(20-23-22-17-6-2-3-10-25(17)20)21-18(27)13-26-19(28)8-7-14(24-26)16-5-4-11-30-16/h2-8,10-11,15H,9,12-13H2,1H3,(H,21,27)
• InChIKey: KXBRBKJSPLPVAS-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide?

The IUPAC name of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide (CID 86207183) is N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide.

What is the SMILES notation for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide?

The canonical SMILES for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide is CSCCC(NC(=O)Cn1nc(-c2cccs2)ccc1=O)c1nnc2ccccn12.

What is the InChIKey of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide?

The InChIKey is KXBRBKJSPLPVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-29-12-9-15(20-23-22-17-6-2-3-10-25(17)20)21-18(27)13-26-19(28)8-7-14(24-26)16-5-4-11-30-16/h2-8,10-11,15H,9,12-13H2,1H3,(H,21,27).

What are the key properties of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide?

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide is sourced from PubChem (CID 86207183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).