2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H9FN4O3 — CID 116618672

IUPAC2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2cc(F)cc([N+](=O)[O-])c2)nc2ccccn12
InChIInChI=1S/C13H9FN4O3/c14-10-5-9(6-11(7-10)18(20)21)8-17-13(19)16-4-2-1-3-12(16)15-17/h1-7H,8H2
InChIKeyLOQWBBHAFZYSGG-UHFFFAOYSA-N
MW288.24 g/mol
LogP1.59
Rot. Bonds3

About 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 116618672) has the molecular formula C13H9FN4O3 and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID116618672
Molecular FormulaC13H9FN4O3
Molecular Weight288.24 g/mol
Exact Mass288.07
IUPAC Name2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2cc(F)cc([N+](=O)[O-])c2)nc2ccccn12
InChIInChI=1S/C13H9FN4O3/c14-10-5-9(6-11(7-10)18(20)21)8-17-13(19)16-4-2-1-3-12(16)15-17/h1-7H,8H2
InChIKeyLOQWBBHAFZYSGG-UHFFFAOYSA-N
XLogP1.59
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 116618672) is 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2cc(F)cc([N+](=O)[O-])c2)nc2ccccn12.
What is the InChIKey of 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is LOQWBBHAFZYSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3/c14-10-5-9(6-11(7-10)18(20)21)8-17-13(19)16-4-2-1-3-12(16)15-17/h1-7H,8H2.
What are the key properties of 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 288.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 116618672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).