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

C11H10F3N4O2- — CID 7131365

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)[O-]
InChIInChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)/p-1
InChIKeyRXGDIZGVBPYXKR-UHFFFAOYSA-M
MW287.22 g/mol
LogP0.44
Rot. Bonds3

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 7131365) has the molecular formula C11H10F3N4O2- and a molecular weight of 287.22 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID7131365
Molecular FormulaC11H10F3N4O2-
Molecular Weight287.22 g/mol
Exact Mass287.08
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)[O-]
InChIInChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)/p-1
InChIKeyRXGDIZGVBPYXKR-UHFFFAOYSA-M
XLogP0.44
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 1092114
Ethyl 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 3241524
2,5,7-Trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-6-propanoic acid
CID 6485514
3-{2,5,7-Trimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
CID 4962359
3-(7-Amino-5-ethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 146677319
3-(2-Amino-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 4962635
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 7131366
2-(5,7-Dimethyl-2-(trifluoromethyl)-(1,2,4)triazolo(1,5-a)pyrimidin-6-yl)acetic acid
CID 16227688
Methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8741411
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid
CID 8829769
3-[2-(Aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
CID 126459972
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoate
CID 8829768

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]propanoate?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 7131365) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)[O-].
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is RXGDIZGVBPYXKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 287.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]propanoate is sourced from PubChem (CID 7131365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).