3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid

C11H15F3N4O2 — CID 64576902

IUPAC3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-6(2)8(9(19)20)17-3-4-18-7(5-17)15-16-10(18)11(12,13)14/h6,8H,3-5H2,1-2H3,(H,19,20)
InChIKeyUOEVAWGVGUHOJW-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.22
Rot. Bonds3

About 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid

3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (PubChem CID 64576902) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
PubChem CID64576902
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-6(2)8(9(19)20)17-3-4-18-7(5-17)15-16-10(18)11(12,13)14/h6,8H,3-5H2,1-2H3,(H,19,20)
InChIKeyUOEVAWGVGUHOJW-UHFFFAOYSA-N
XLogP1.22
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (CID 64576902) is 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is CC(C)C(C(=O)O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The InChIKey is UOEVAWGVGUHOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-6(2)8(9(19)20)17-3-4-18-7(5-17)15-16-10(18)11(12,13)14/h6,8H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid has a molecular weight of 292.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is sourced from PubChem (CID 64576902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).