N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

C21H17F2N5O2S — CID 51364860

About N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (PubChem CID 51364860) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
• PubChem CID: 51364860
• Molecular Formula: C21H17F2N5O2S
• Molecular Weight: 441.46 g/mol
• Exact Mass: 441.11
• IUPAC Name: N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
• SMILES: Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4cc(F)ccc4F)nc23)c(C)c1
• InChI: InChI=1S/C21H17F2N5O2S/c1-12-3-6-17(13(2)9-12)31-20-19-26-28(21(30)27(19)8-7-24-20)11-18(29)25-16-10-14(22)4-5-15(16)23/h3-10H,11H2,1-2H3,(H,25,29)
• InChIKey: NCSXWGJWUAUXEL-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.46
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (CID 51364860) is N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

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

The canonical SMILES for N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4cc(F)ccc4F)nc23)c(C)c1.

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

The InChIKey is NCSXWGJWUAUXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c1-12-3-6-17(13(2)9-12)31-20-19-26-28(21(30)27(19)8-7-24-20)11-18(29)25-16-10-14(22)4-5-15(16)23/h3-10H,11H2,1-2H3,(H,25,29).

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

N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide has a molecular weight of 441.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 51364860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).