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

C11H15F3N4O2 — CID 64578277

IUPAC2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESCC(C)(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H15F3N4O2/c1-10(2,9(19)20)6-17-3-4-18-7(5-17)15-16-8(18)11(12,13)14/h3-6H2,1-2H3,(H,19,20)
InChIKeyQGHQYGYIUXLHKR-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.22
Rot. Bonds3

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

2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (PubChem CID 64578277) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
PubChem CID64578277
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESCC(C)(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H15F3N4O2/c1-10(2,9(19)20)6-17-3-4-18-7(5-17)15-16-8(18)11(12,13)14/h3-6H2,1-2H3,(H,19,20)
InChIKeyQGHQYGYIUXLHKR-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 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (CID 64578277) is 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is CC(C)(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The InChIKey is QGHQYGYIUXLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-10(2,9(19)20)6-17-3-4-18-7(5-17)15-16-8(18)11(12,13)14/h3-6H2,1-2H3,(H,19,20).
What are the key properties of 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic 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 2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is sourced from PubChem (CID 64578277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).