2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide

C21H18FN5O2S — CID 51364853

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

2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 51364853) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 51364853
• Molecular Formula: C21H18FN5O2S
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.12
• IUPAC Name: 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccccc4F)nc23)c(C)c1
• InChI: InChI=1S/C21H18FN5O2S/c1-13-7-8-17(14(2)11-13)30-20-19-25-27(21(29)26(19)10-9-23-20)12-18(28)24-16-6-4-3-5-15(16)22/h3-11H,12H2,1-2H3,(H,24,28)
• InChIKey: QYXSTERZTNTXEN-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide (CID 51364853) is 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide is Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccccc4F)nc23)c(C)c1.

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

The InChIKey is QYXSTERZTNTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-13-7-8-17(14(2)11-13)30-20-19-25-27(21(29)26(19)10-9-23-20)12-18(28)24-16-6-4-3-5-15(16)22/h3-11H,12H2,1-2H3,(H,24,28).

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

2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 423.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 51364853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).