2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

C16H20F3N5OS — CID 46523749

IUPAC2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCSc1nc2nc(C)c(CC(=O)N3CCCC(C(F)(F)F)C3)c(C)n2n1
InChIInChI=1S/C16H20F3N5OS/c1-9-12(10(2)24-14(20-9)21-15(22-24)26-3)7-13(25)23-6-4-5-11(8-23)16(17,18)19/h11H,4-8H2,1-3H3
InChIKeyUUAXSRKVSAMMAI-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.81
Rot. Bonds3

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 46523749) has the molecular formula C16H20F3N5OS and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID46523749
Molecular FormulaC16H20F3N5OS
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Name2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCSc1nc2nc(C)c(CC(=O)N3CCCC(C(F)(F)F)C3)c(C)n2n1
InChIInChI=1S/C16H20F3N5OS/c1-9-12(10(2)24-14(20-9)21-15(22-24)26-3)7-13(25)23-6-4-5-11(8-23)16(17,18)19/h11H,4-8H2,1-3H3
InChIKeyUUAXSRKVSAMMAI-UHFFFAOYSA-N
XLogP2.81
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 46523749) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is CSc1nc2nc(C)c(CC(=O)N3CCCC(C(F)(F)F)C3)c(C)n2n1.
What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is UUAXSRKVSAMMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5OS/c1-9-12(10(2)24-14(20-9)21-15(22-24)26-3)7-13(25)23-6-4-5-11(8-23)16(17,18)19/h11H,4-8H2,1-3H3.
What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 387.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 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)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 46523749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).