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

C10H9F3N4O2 — CID 84810465

IUPAC3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid
SMILESCC(CC(=O)O)c1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C10H9F3N4O2/c1-5(2-7(18)19)6-3-14-9-15-8(10(11,12)13)16-17(9)4-6/h3-5H,2H2,1H3,(H,18,19)
InChIKeyMSGPZLPWOVGVHT-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.72
Rot. Bonds3

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

3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid (PubChem CID 84810465) has the molecular formula C10H9F3N4O2 and a molecular weight of 274.20 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid
PubChem CID84810465
Molecular FormulaC10H9F3N4O2
Molecular Weight274.20 g/mol
Exact Mass274.07
IUPAC Name3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid
SMILESCC(CC(=O)O)c1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C10H9F3N4O2/c1-5(2-7(18)19)6-3-14-9-15-8(10(11,12)13)16-17(9)4-6/h3-5H,2H2,1H3,(H,18,19)
InChIKeyMSGPZLPWOVGVHT-UHFFFAOYSA-N
XLogP1.72
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.72
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)propyl acetate
CID 44577863
3-{Pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
CID 82603759
3-[4-(Methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
CID 91456682
4,4,4-Trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid
CID 83824186
2-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propanoic acid
CID 84729511
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
3-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84806529
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]cyclopropane-1-carboxylic acid
CID 84809754

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid?
The IUPAC name of 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid (CID 84810465) is 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid is CC(CC(=O)O)c1cnc2nc(C(F)(F)F)nn2c1.
What is the InChIKey of 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid?
The InChIKey is MSGPZLPWOVGVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2/c1-5(2-7(18)19)6-3-14-9-15-8(10(11,12)13)16-17(9)4-6/h3-5H,2H2,1H3,(H,18,19).
What are the key properties of 3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid?
3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid has a molecular weight of 274.20 g/mol, XLogP of 1.72, 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]butanoic acid is sourced from PubChem (CID 84810465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).