2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

C15H14FN5OS — CID 7907006

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 7907006) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 7907006
• Molecular Formula: C15H14FN5OS
• Molecular Weight: 331.38 g/mol
• Exact Mass: 331.09
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1cc(C)n2c(SCC(=O)Nc3ccccc3F)nnc2n1
• InChI: InChI=1S/C15H14FN5OS/c1-9-7-10(2)21-14(17-9)19-20-15(21)23-8-13(22)18-12-6-4-3-5-11(12)16/h3-7H,8H2,1-2H3,(H,18,22)
• InChIKey: ORPLLHOZPAPHLV-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.38
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 7907006) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is Cc1cc(C)n2c(SCC(=O)Nc3ccccc3F)nnc2n1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?

The InChIKey is ORPLLHOZPAPHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5OS/c1-9-7-10(2)21-14(17-9)19-20-15(21)23-8-13(22)18-12-6-4-3-5-11(12)16/h3-7H,8H2,1-2H3,(H,18,22).

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 331.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 7907006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).