3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one

C9H8F3N5O — CID 84806137

IUPAC3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESNCCC(=O)c1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)7-15-8-14-3-5(4-17(8)16-7)6(18)1-2-13/h3-4H,1-2,13H2
InChIKeyIROGMIDMGJFXGH-UHFFFAOYSA-N
MW259.19 g/mol
LogP0.67
Rot. Bonds3

About 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one

3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one (PubChem CID 84806137) has the molecular formula C9H8F3N5O and a molecular weight of 259.19 g/mol. Its IUPAC name is 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
PubChem CID84806137
Molecular FormulaC9H8F3N5O
Molecular Weight259.19 g/mol
Exact Mass259.07
IUPAC Name3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESNCCC(=O)c1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)7-15-8-14-3-5(4-17(8)16-7)6(18)1-2-13/h3-4H,1-2,13H2
InChIKeyIROGMIDMGJFXGH-UHFFFAOYSA-N
XLogP0.67
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-Oxopropyl)-1,2,4-triazolo[1,5-a]pyrimidine
CID 684192
1-[6-Butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 87740982
1-(6-Fluoropyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 91317085
1-(2-Amino-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
CID 117816815
1-(2-Amino-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 118137331
3-{[1,2,4]Triazolo[1,5-a]pyrimidin-6-yl}propan-1-amine
CID 71778069
1-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 84726113
3-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propan-1-amine
CID 84728421
N-methyl-3-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propan-1-amine
CID 84729457
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 84793536
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]cyclopropan-1-amine
CID 84801952
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-2-one
CID 84802570

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one (CID 84806137) is 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one is NCCC(=O)c1cnc2nc(C(F)(F)F)nn2c1.
What is the InChIKey of 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The InChIKey is IROGMIDMGJFXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O/c10-9(11,12)7-15-8-14-3-5(4-17(8)16-7)6(18)1-2-13/h3-4H,1-2,13H2.
What are the key properties of 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one has a molecular weight of 259.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 84806137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).