3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one

C15H18F3N5O — CID 17486297

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCC1
InChIInChI=1S/C15H18F3N5O/c1-9-11(5-6-12(24)22-7-3-4-8-22)10(2)23-14(19-9)20-13(21-23)15(16,17)18/h3-8H2,1-2H3
InChIKeyWBGJHJWGYACBQW-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.31
Rot. Bonds3

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 17486297) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID17486297
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCC1
InChIInChI=1S/C15H18F3N5O/c1-9-11(5-6-12(24)22-7-3-4-8-22)10(2)23-14(19-9)20-13(21-23)15(16,17)18/h3-8H2,1-2H3
InChIKeyWBGJHJWGYACBQW-UHFFFAOYSA-N
XLogP2.31
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 17486297) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCCC1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is WBGJHJWGYACBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-9-11(5-6-12(24)22-7-3-4-8-22)10(2)23-14(19-9)20-13(21-23)15(16,17)18/h3-8H2,1-2H3.
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 341.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 17486297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).