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

C9H9F3N4O3 — CID 64576835

IUPAC3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H9F3N4O3/c10-9(11,12)8-14-13-5-4-15(1-2-16(5)8)6(17)3-7(18)19/h1-4H2,(H,18,19)
InChIKeyMOMAPIDPALXNTK-UHFFFAOYSA-N
MW278.19 g/mol
LogP0.11
Rot. Bonds2

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

3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (PubChem CID 64576835) has the molecular formula C9H9F3N4O3 and a molecular weight of 278.19 g/mol. Its IUPAC name is 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
PubChem CID64576835
Molecular FormulaC9H9F3N4O3
Molecular Weight278.19 g/mol
Exact Mass278.06
IUPAC Name3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H9F3N4O3/c10-9(11,12)8-14-13-5-4-15(1-2-16(5)8)6(17)3-7(18)19/h1-4H2,(H,18,19)
InChIKeyMOMAPIDPALXNTK-UHFFFAOYSA-N
XLogP0.11
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (CID 64576835) is 3-oxo-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 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is O=C(O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The InChIKey is MOMAPIDPALXNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O3/c10-9(11,12)8-14-13-5-4-15(1-2-16(5)8)6(17)3-7(18)19/h1-4H2,(H,18,19).
What are the key properties of 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid has a molecular weight of 278.19 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is sourced from PubChem (CID 64576835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).