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

C20H22ClN5O3S — CID 50785368

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

N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 50785368) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
• PubChem CID: 50785368
• Molecular Formula: C20H22ClN5O3S
• Molecular Weight: 447.95 g/mol
• Exact Mass: 447.11
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)cc1Cl
• InChI: InChI=1S/C20H22ClN5O3S/c1-29-16-8-7-13(11-15(16)21)22-18(27)12-25-20(28)26-17(23-25)9-10-19(24-26)30-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,22,27)
• InChIKey: VZAQTYNVKBEXCV-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 50785368) is N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

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

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is COc1ccc(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)cc1Cl.

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

The InChIKey is VZAQTYNVKBEXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-29-16-8-7-13(11-15(16)21)22-18(27)12-25-20(28)26-17(23-25)9-10-19(24-26)30-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,22,27).

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

N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 447.95 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 50785368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).