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

C11H13F3N4O2 — CID 77047361

IUPAC3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H13F3N4O2/c1-7(4-9(19)20)5-17-2-3-18-8(6-17)15-16-10(18)11(12,13)14/h4H,2-3,5-6H2,1H3,(H,19,20)
InChIKeyAFYXMSGGAACLTF-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.14
Rot. Bonds3

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

3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid (PubChem CID 77047361) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
PubChem CID77047361
Molecular FormulaC11H13F3N4O2
Molecular Weight290.24 g/mol
Exact Mass290.10
IUPAC Name3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H13F3N4O2/c1-7(4-9(19)20)5-17-2-3-18-8(6-17)15-16-10(18)11(12,13)14/h4H,2-3,5-6H2,1H3,(H,19,20)
InChIKeyAFYXMSGGAACLTF-UHFFFAOYSA-N
XLogP1.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid (CID 77047361) is 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid is CC(=CC(=O)O)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
The InChIKey is AFYXMSGGAACLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-7(4-9(19)20)5-17-2-3-18-8(6-17)15-16-10(18)11(12,13)14/h4H,2-3,5-6H2,1H3,(H,19,20).
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid?
3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid has a molecular weight of 290.24 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-enoic acid is sourced from PubChem (CID 77047361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).