(8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid

C12H12FN5O3 — CID 174240079

IUPAC(8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid
SMILESCN1Cc2nn(C)c(=O)n2-c2cc(F)cc(NC(=O)O)c21
InChIInChI=1S/C12H12FN5O3/c1-16-5-9-15-17(2)12(21)18(9)8-4-6(13)3-7(10(8)16)14-11(19)20/h3-4,14H,5H2,1-2H3,(H,19,20)
InChIKeyXTFMOCJCFGCRSL-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.75
Rot. Bonds1

About (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid

(8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid (PubChem CID 174240079) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid.

Molecular Properties

Compound Name(8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid
PubChem CID174240079
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name(8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid
SMILESCN1Cc2nn(C)c(=O)n2-c2cc(F)cc(NC(=O)O)c21
InChIInChI=1S/C12H12FN5O3/c1-16-5-9-15-17(2)12(21)18(9)8-4-6(13)3-7(10(8)16)14-11(19)20/h3-4,14H,5H2,1-2H3,(H,19,20)
InChIKeyXTFMOCJCFGCRSL-UHFFFAOYSA-N
XLogP0.75
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid?
The IUPAC name of (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid (CID 174240079) is (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid.
What is the SMILES notation for (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid?
The canonical SMILES for (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid is CN1Cc2nn(C)c(=O)n2-c2cc(F)cc(NC(=O)O)c21.
What is the InChIKey of (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid?
The InChIKey is XTFMOCJCFGCRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-16-5-9-15-17(2)12(21)18(9)8-4-6(13)3-7(10(8)16)14-11(19)20/h3-4,14H,5H2,1-2H3,(H,19,20).
What are the key properties of (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid?
(8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid has a molecular weight of 293.26 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-2,5-dimethyl-1-oxo-4H-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl)carbamic acid is sourced from PubChem (CID 174240079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).