3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide

C13H16F3N5OS — CID 18105641

IUPAC3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C13H16F3N5OS/c1-7-9(4-5-10(22)17-6-13(14,15)16)8(2)21-11(18-7)19-12(20-21)23-3/h4-6H2,1-3H3,(H,17,22)
InChIKeyWUBAUFILFSBZCW-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.07
Rot. Bonds5

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 18105641) has the molecular formula C13H16F3N5OS and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID18105641
Molecular FormulaC13H16F3N5OS
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C13H16F3N5OS/c1-7-9(4-5-10(22)17-6-13(14,15)16)8(2)21-11(18-7)19-12(20-21)23-3/h4-6H2,1-3H3,(H,17,22)
InChIKeyWUBAUFILFSBZCW-UHFFFAOYSA-N
XLogP2.07
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 18105641) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide is CSc1nc2nc(C)c(CCC(=O)NCC(F)(F)F)c(C)n2n1.
What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is WUBAUFILFSBZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5OS/c1-7-9(4-5-10(22)17-6-13(14,15)16)8(2)21-11(18-7)19-12(20-21)23-3/h4-6H2,1-3H3,(H,17,22).
What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide?
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 347.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 18105641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).