N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

C12H9FN6O4 — CID 3978268

IUPACN-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CC(=O)n2ncnc2N1
InChIInChI=1S/C12H9FN6O4/c13-7-2-1-6(3-9(7)19(22)23)16-11(21)8-4-10(20)18-12(17-8)14-5-15-18/h1-3,5,8H,4H2,(H,16,21)(H,14,15,17)
InChIKeyUIXPLSNPHWUTPL-UHFFFAOYSA-N
MW320.24 g/mol
LogP0.79
Rot. Bonds3

About N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 3978268) has the molecular formula C12H9FN6O4 and a molecular weight of 320.24 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID3978268
Molecular FormulaC12H9FN6O4
Molecular Weight320.24 g/mol
Exact Mass320.07
IUPAC NameN-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CC(=O)n2ncnc2N1
InChIInChI=1S/C12H9FN6O4/c13-7-2-1-6(3-9(7)19(22)23)16-11(21)8-4-10(20)18-12(17-8)14-5-15-18/h1-3,5,8H,4H2,(H,16,21)(H,14,15,17)
InChIKeyUIXPLSNPHWUTPL-UHFFFAOYSA-N
XLogP0.79
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43708447
N-(4-fluoro-3-nitrophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 146125696
1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710
3-amino-N-(4-fluoro-3-nitrophenyl)cyclopentane-1-carboxamide
CID 66010185
(3R)-N-(4-fluoro-3-nitrophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374197
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
(1R,2R,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 737724
(1S,2S,4S)-N-(4-fluoro-3-nitrophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7065620
N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240550
(3R)-1-(2-chlorophenyl)-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7304214
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 1443606
4-N-(4-fluoro-3-nitrophenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 7478520

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (CID 3978268) is N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CC(=O)n2ncnc2N1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is UIXPLSNPHWUTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6O4/c13-7-2-1-6(3-9(7)19(22)23)16-11(21)8-4-10(20)18-12(17-8)14-5-15-18/h1-3,5,8H,4H2,(H,16,21)(H,14,15,17).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 320.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-7-oxo-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 3978268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).