2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide

C21H18ClN5O3S — CID 50785366

About 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide

2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 50785366) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 50785366
• Molecular Formula: C21H18ClN5O3S
• Molecular Weight: 455.93 g/mol
• Exact Mass: 455.08
• IUPAC Name: 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O
• InChI: InChI=1S/C21H18ClN5O3S/c1-30-17-5-3-2-4-16(17)23-19(28)12-26-21(29)27-18(24-26)10-11-20(25-27)31-13-14-6-8-15(22)9-7-14/h2-11H,12-13H2,1H3,(H,23,28)
• InChIKey: ITOWFNIRKWDAMM-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.93
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide (CID 50785366) is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O.

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

The InChIKey is ITOWFNIRKWDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-30-17-5-3-2-4-16(17)23-19(28)12-26-21(29)27-18(24-26)10-11-20(25-27)31-13-14-6-8-15(22)9-7-14/h2-11H,12-13H2,1H3,(H,23,28).

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

2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 455.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 50785366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).