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

C10H11F3N4O3 — CID 64575010

IUPAC4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)9-15-14-6-5-16(3-4-17(6)9)7(18)1-2-8(19)20/h1-5H2,(H,19,20)
InChIKeyKTKVDOIXPIPWFB-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.50
Rot. Bonds3

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

4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (PubChem CID 64575010) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
PubChem CID64575010
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)9-15-14-6-5-16(3-4-17(6)9)7(18)1-2-8(19)20/h1-5H2,(H,19,20)
InChIKeyKTKVDOIXPIPWFB-UHFFFAOYSA-N
XLogP0.50
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (CID 64575010) is 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is O=C(O)CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The InChIKey is KTKVDOIXPIPWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c11-10(12,13)9-15-14-6-5-16(3-4-17(6)9)7(18)1-2-8(19)20/h1-5H2,(H,19,20).
What are the key properties of 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid has a molecular weight of 292.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is sourced from PubChem (CID 64575010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).