2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

C12H13F3N4O2 — CID 79220420

IUPAC2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCCc1nc2nc(C(F)(F)F)nn2c(CC)c1CC(=O)O
InChIInChI=1S/C12H13F3N4O2/c1-3-7-6(5-9(20)21)8(4-2)19-11(16-7)17-10(18-19)12(13,14)15/h3-5H2,1-2H3,(H,20,21)
InChIKeyXPRVDMRNEFDTJC-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.89
Rot. Bonds4

About 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 79220420) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
PubChem CID79220420
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCCc1nc2nc(C(F)(F)F)nn2c(CC)c1CC(=O)O
InChIInChI=1S/C12H13F3N4O2/c1-3-7-6(5-9(20)21)8(4-2)19-11(16-7)17-10(18-19)12(13,14)15/h3-5H2,1-2H3,(H,20,21)
InChIKeyXPRVDMRNEFDTJC-UHFFFAOYSA-N
XLogP1.89
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 79220420) is 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is CCc1nc2nc(C(F)(F)F)nn2c(CC)c1CC(=O)O.
What is the InChIKey of 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The InChIKey is XPRVDMRNEFDTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-3-7-6(5-9(20)21)8(4-2)19-11(16-7)17-10(18-19)12(13,14)15/h3-5H2,1-2H3,(H,20,21).
What are the key properties of 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 302.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-diethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 79220420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).