N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C21H19N5O2S — CID 50785563

About N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 50785563) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
• PubChem CID: 50785563
• Molecular Formula: C21H19N5O2S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.13
• IUPAC Name: N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
• SMILES: CCc1cccc(NC(=O)Cn2nc3ccc(Sc4ccccc4)nn3c2=O)c1
• InChI: InChI=1S/C21H19N5O2S/c1-2-15-7-6-8-16(13-15)22-19(27)14-25-21(28)26-18(23-25)11-12-20(24-26)29-17-9-4-3-5-10-17/h3-13H,2,14H2,1H3,(H,22,27)
• InChIKey: QYKLWPGMKNHJMN-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?

The IUPAC name of N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 50785563) is N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

What is the SMILES notation for N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?

The canonical SMILES for N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is CCc1cccc(NC(=O)Cn2nc3ccc(Sc4ccccc4)nn3c2=O)c1.

What is the InChIKey of N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?

The InChIKey is QYKLWPGMKNHJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-15-7-6-8-16(13-15)22-19(27)14-25-21(28)26-18(23-25)11-12-20(24-26)29-17-9-4-3-5-10-17/h3-13H,2,14H2,1H3,(H,22,27).

What are the key properties of N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?

N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 50785563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).