2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H20FN5O3 — CID 53141910

About 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 53141910) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 53141910
• Molecular Formula: C22H20FN5O3
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.16
• IUPAC Name: 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: Cc1cc(C)cc(Oc2nccn3c(=O)n(CC(=O)NCc4ccc(F)cc4)nc23)c1
• InChI: InChI=1S/C22H20FN5O3/c1-14-9-15(2)11-18(10-14)31-21-20-26-28(22(30)27(20)8-7-24-21)13-19(29)25-12-16-3-5-17(23)6-4-16/h3-11H,12-13H2,1-2H3,(H,25,29)
• InChIKey: DVRRQZBWAKWPHC-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 53141910) is 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1cc(C)cc(Oc2nccn3c(=O)n(CC(=O)NCc4ccc(F)cc4)nc23)c1.

What is the InChIKey of 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is DVRRQZBWAKWPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-14-9-15(2)11-18(10-14)31-21-20-26-28(22(30)27(20)8-7-24-21)13-19(29)25-12-16-3-5-17(23)6-4-16/h3-11H,12-13H2,1-2H3,(H,25,29).

What are the key properties of 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?

2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 421.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 53141910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).