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

C11H15F3N4O3 — CID 64578505

IUPAC2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESCCOC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H15F3N4O3/c1-2-21-7(9(19)20)5-17-3-4-18-8(6-17)15-16-10(18)11(12,13)14/h7H,2-6H2,1H3,(H,19,20)
InChIKeyXMLYAYNDNBTOJP-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.60
Rot. Bonds5

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

2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (PubChem CID 64578505) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
PubChem CID64578505
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESCCOC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H15F3N4O3/c1-2-21-7(9(19)20)5-17-3-4-18-8(6-17)15-16-10(18)11(12,13)14/h7H,2-6H2,1H3,(H,19,20)
InChIKeyXMLYAYNDNBTOJP-UHFFFAOYSA-N
XLogP0.60
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (CID 64578505) is 2-ethoxy-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-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is CCOC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The InChIKey is XMLYAYNDNBTOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-2-21-7(9(19)20)5-17-3-4-18-8(6-17)15-16-10(18)11(12,13)14/h7H,2-6H2,1H3,(H,19,20).
What are the key properties of 2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid has a molecular weight of 308.26 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is sourced from PubChem (CID 64578505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).