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

C12H11FN4O2 — CID 115485499

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCn3cnnc3C2)cc1F
InChIInChI=1S/C12H11FN4O2/c13-10-5-8(1-2-9(10)12(18)19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6H2,(H,18,19)
InChIKeyKRLJUJXXOFVFAM-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.14
Rot. Bonds2

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

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid (PubChem CID 115485499) has the molecular formula C12H11FN4O2 and a molecular weight of 262.24 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid
PubChem CID115485499
Molecular FormulaC12H11FN4O2
Molecular Weight262.24 g/mol
Exact Mass262.09
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCn3cnnc3C2)cc1F
InChIInChI=1S/C12H11FN4O2/c13-10-5-8(1-2-9(10)12(18)19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6H2,(H,18,19)
InChIKeyKRLJUJXXOFVFAM-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 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid (CID 115485499) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid is O=C(O)c1ccc(N2CCn3cnnc3C2)cc1F.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid?
The InChIKey is KRLJUJXXOFVFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2/c13-10-5-8(1-2-9(10)12(18)19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6H2,(H,18,19).
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-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 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 115485499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).