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

C12H11FN4O2 — CID 79512322

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1N1CCn2cnnc2C1
InChIInChI=1S/C12H11FN4O2/c13-8-2-1-3-9(11(8)12(18)19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2,(H,18,19)
InChIKeyQZQZRTKBKOUCSV-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.14
Rot. Bonds2

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

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid (PubChem CID 79512322) has the molecular formula C12H11FN4O2 and a molecular weight of 262.24 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid
PubChem CID79512322
Molecular FormulaC12H11FN4O2
Molecular Weight262.24 g/mol
Exact Mass262.09
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1N1CCn2cnnc2C1
InChIInChI=1S/C12H11FN4O2/c13-8-2-1-3-9(11(8)12(18)19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2,(H,18,19)
InChIKeyQZQZRTKBKOUCSV-UHFFFAOYSA-N
XLogP1.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid (CID 79512322) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1N1CCn2cnnc2C1.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid?
The InChIKey is QZQZRTKBKOUCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2/c13-8-2-1-3-9(11(8)12(18)19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2,(H,18,19).
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid has a molecular weight of 262.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid is sourced from PubChem (CID 79512322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).