2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide

C12H14F3N5OS — CID 18161590

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCSc1nc2nc(C)c(CC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C12H14F3N5OS/c1-6-8(4-9(21)16-5-12(13,14)15)7(2)20-10(17-6)18-11(19-20)22-3/h4-5H2,1-3H3,(H,16,21)
InChIKeyZJQNQBXKWWEWFH-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.68
Rot. Bonds4

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 18161590) has the molecular formula C12H14F3N5OS and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID18161590
Molecular FormulaC12H14F3N5OS
Molecular Weight333.34 g/mol
Exact Mass333.09
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCSc1nc2nc(C)c(CC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C12H14F3N5OS/c1-6-8(4-9(21)16-5-12(13,14)15)7(2)20-10(17-6)18-11(19-20)22-3/h4-5H2,1-3H3,(H,16,21)
InChIKeyZJQNQBXKWWEWFH-UHFFFAOYSA-N
XLogP1.68
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclopropylethyl)-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 45835706
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)acetamide
CID 8147555
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 17446874
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 45865309
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-sulfanylethyl)propanamide
CID 177679533
2-[[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-N-propylpropanamide
CID 42925014
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2586978
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823642
1-(Azepan-1-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 16614665
2-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 16614682
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide
CID 16614769
N-cycloheptyl-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 16620852

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 18161590) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide is CSc1nc2nc(C)c(CC(=O)NCC(F)(F)F)c(C)n2n1.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZJQNQBXKWWEWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5OS/c1-6-8(4-9(21)16-5-12(13,14)15)7(2)20-10(17-6)18-11(19-20)22-3/h4-5H2,1-3H3,(H,16,21).
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 333.34 g/mol, XLogP of 1.68, 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-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 18161590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).