2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone

C16H11N5OS2 — CID 7531979

About 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 7531979) has the molecular formula C16H11N5OS2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
• PubChem CID: 7531979
• Molecular Formula: C16H11N5OS2
• Molecular Weight: 353.43 g/mol
• Exact Mass: 353.04
• IUPAC Name: 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
• SMILES: O=C(CSc1nnc2ccc(-c3ccccn3)nn12)c1cccs1
• InChI: InChI=1S/C16H11N5OS2/c22-13(14-5-3-9-23-14)10-24-16-19-18-15-7-6-12(20-21(15)16)11-4-1-2-8-17-11/h1-9H,10H2
• InChIKey: NZGUTSHFJPESSO-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 73.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.43
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone?

The IUPAC name of 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 7531979) is 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

What is the SMILES notation for 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone?

The canonical SMILES for 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nnc2ccc(-c3ccccn3)nn12)c1cccs1.

What is the InChIKey of 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone?

The InChIKey is NZGUTSHFJPESSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS2/c22-13(14-5-3-9-23-14)10-24-16-19-18-15-7-6-12(20-21(15)16)11-4-1-2-8-17-11/h1-9H,10H2.

What are the key properties of 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone?

2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 353.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 7531979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).