5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid

C13H9FN4O3 — CID 66271564

IUPAC5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1Cn1nc2cnccn2c1=O
InChIInChI=1S/C13H9FN4O3/c14-9-2-1-8(10(5-9)12(19)20)7-18-13(21)17-4-3-15-6-11(17)16-18/h1-6H,7H2,(H,19,20)
InChIKeyWJMOEKFMXKTRMQ-UHFFFAOYSA-N
MW288.24 g/mol
LogP0.78
Rot. Bonds3

About 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid

5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid (PubChem CID 66271564) has the molecular formula C13H9FN4O3 and a molecular weight of 288.24 g/mol. Its IUPAC name is 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid
PubChem CID66271564
Molecular FormulaC13H9FN4O3
Molecular Weight288.24 g/mol
Exact Mass288.07
IUPAC Name5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1Cn1nc2cnccn2c1=O
InChIInChI=1S/C13H9FN4O3/c14-9-2-1-8(10(5-9)12(19)20)7-18-13(21)17-4-3-15-6-11(17)16-18/h1-6H,7H2,(H,19,20)
InChIKeyWJMOEKFMXKTRMQ-UHFFFAOYSA-N
XLogP0.78
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetic acid
CID 66273458
4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide
CID 66271545
5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid
CID 66274091
[2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid
CID 66274109
5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 55237238
2-[3-(2-fluorophenyl)-2-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272831
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]furan-3-carbohydrazide
CID 66273065
2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271761
2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271315
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
CID 55172318
3-[5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77120122

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid (CID 66271564) is 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid is O=C(O)c1cc(F)ccc1Cn1nc2cnccn2c1=O.
What is the InChIKey of 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid?
The InChIKey is WJMOEKFMXKTRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3/c14-9-2-1-8(10(5-9)12(19)20)7-18-13(21)17-4-3-15-6-11(17)16-18/h1-6H,7H2,(H,19,20).
What are the key properties of 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid?
5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid has a molecular weight of 288.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 66271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).