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

C13H14N6O2S — CID 2548672

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2548672) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 2548672
• Molecular Formula: C13H14N6O2S
• Molecular Weight: 318.36 g/mol
• Exact Mass: 318.09
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• SMILES: Cc1cc(C)n2c(SCC(=O)Nc3cc(C)on3)nnc2n1
• InChI: InChI=1S/C13H14N6O2S/c1-7-4-8(2)19-12(14-7)16-17-13(19)22-6-11(20)15-10-5-9(3)21-18-10/h4-5H,6H2,1-3H3,(H,15,18,20)
• InChIKey: OBHJZNFONSLIFI-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 98.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.36
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5-methyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2548672) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

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

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(C)n2c(SCC(=O)Nc3cc(C)on3)nnc2n1.

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

The InChIKey is OBHJZNFONSLIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-7-4-8(2)19-12(14-7)16-17-13(19)22-6-11(20)15-10-5-9(3)21-18-10/h4-5H,6H2,1-3H3,(H,15,18,20).

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 318.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2548672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).