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

C15H15N5O2S — CID 16798826

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

ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate (PubChem CID 16798826) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
• PubChem CID: 16798826
• Molecular Formula: C15H15N5O2S
• Molecular Weight: 329.39 g/mol
• Exact Mass: 329.09
• IUPAC Name: ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
• SMILES: CCOC(=O)C(C)Sc1ccc2nnc(-c3cccnc3)n2n1
• InChI: InChI=1S/C15H15N5O2S/c1-3-22-15(21)10(2)23-13-7-6-12-17-18-14(20(12)19-13)11-5-4-8-16-9-11/h4-10H,3H2,1-2H3
• InChIKey: SCRSZDPZWROOIA-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 82.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.39
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate (CID 16798826) is ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate.

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

The canonical SMILES for ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1ccc2nnc(-c3cccnc3)n2n1.

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

The InChIKey is SCRSZDPZWROOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-3-22-15(21)10(2)23-13-7-6-12-17-18-14(20(12)19-13)11-5-4-8-16-9-11/h4-10H,3H2,1-2H3.

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

ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate has a molecular weight of 329.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 16798826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).