3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C9H7F3N4O2 — CID 84806529

IUPAC3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESO=C(O)CCc1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C9H7F3N4O2/c10-9(11,12)7-14-8-13-3-5(1-2-6(17)18)4-16(8)15-7/h3-4H,1-2H2,(H,17,18)
InChIKeyLDUYQKIRIZSXHR-UHFFFAOYSA-N
MW260.17 g/mol
LogP1.16
Rot. Bonds3

About 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 84806529) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.17 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID84806529
Molecular FormulaC9H7F3N4O2
Molecular Weight260.17 g/mol
Exact Mass260.05
IUPAC Name3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESO=C(O)CCc1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C9H7F3N4O2/c10-9(11,12)7-14-8-13-3-5(1-2-6(17)18)4-16(8)15-7/h3-4H,1-2H2,(H,17,18)
InChIKeyLDUYQKIRIZSXHR-UHFFFAOYSA-N
XLogP1.16
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-([1,2,4]Triazolo[1,5-a]pyrimidin-6-yl)propan-1-ol
CID 15578993
3-([1,2,4]Triazolo[1,5-a]pyrimidin-6-yl)propyl acetate
CID 44577863
3-{Pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
CID 82603759
3-(2-(Trifluoromethyl)pyrimidin-5-yl)propanoic acid
CID 70102149
3-[4-(Methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
CID 91456682
3-[2-(3,3-Difluoropyrrolidin-1-yl)pyrimidin-5-yl]propanoic acid
CID 160409142
2-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid
CID 84728495
3-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propanoic acid
CID 84729512
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-2-one
CID 84802570
2-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 84803125
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84806135
2-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84806527

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 84806529) is 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is O=C(O)CCc1cnc2nc(C(F)(F)F)nn2c1.
What is the InChIKey of 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is LDUYQKIRIZSXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c10-9(11,12)7-14-8-13-3-5(1-2-6(17)18)4-16(8)15-7/h3-4H,1-2H2,(H,17,18).
What are the key properties of 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 260.17 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 84806529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).