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

C13H13FN4O2 — CID 107119520

IUPAC3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(CN2CCn3cnnc3C2)c1F
InChIInChI=1S/C13H13FN4O2/c14-12-9(2-1-3-10(12)13(19)20)6-17-4-5-18-8-15-16-11(18)7-17/h1-3,8H,4-7H2,(H,19,20)
InChIKeyYXUFZDQTKWSIHC-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.13
Rot. Bonds3

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

3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid (PubChem CID 107119520) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid
PubChem CID107119520
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(CN2CCn3cnnc3C2)c1F
InChIInChI=1S/C13H13FN4O2/c14-12-9(2-1-3-10(12)13(19)20)6-17-4-5-18-8-15-16-11(18)7-17/h1-3,8H,4-7H2,(H,19,20)
InChIKeyYXUFZDQTKWSIHC-UHFFFAOYSA-N
XLogP1.13
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid (CID 107119520) is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid is O=C(O)c1cccc(CN2CCn3cnnc3C2)c1F.
What is the InChIKey of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid?
The InChIKey is YXUFZDQTKWSIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-12-9(2-1-3-10(12)13(19)20)6-17-4-5-18-8-15-16-11(18)7-17/h1-3,8H,4-7H2,(H,19,20).
What are the key properties of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid?
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid has a molecular weight of 276.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 107119520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).