1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone

C9H7FN4O2 — CID 163412329

IUPAC1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone
SMILESCC(=O)c1[nH]nnc1Oc1cccnc1F
InChIInChI=1S/C9H7FN4O2/c1-5(15)7-9(13-14-12-7)16-6-3-2-4-11-8(6)10/h2-4H,1H3,(H,12,13,14)
InChIKeyNPHXODVBNJBVGJ-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.33
Rot. Bonds3

About 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone

1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone (PubChem CID 163412329) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone
PubChem CID163412329
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Name1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone
SMILESCC(=O)c1[nH]nnc1Oc1cccnc1F
InChIInChI=1S/C9H7FN4O2/c1-5(15)7-9(13-14-12-7)16-6-3-2-4-11-8(6)10/h2-4H,1H3,(H,12,13,14)
InChIKeyNPHXODVBNJBVGJ-UHFFFAOYSA-N
XLogP1.33
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone (CID 163412329) is 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone is CC(=O)c1[nH]nnc1Oc1cccnc1F.
What is the InChIKey of 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone?
The InChIKey is NPHXODVBNJBVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c1-5(15)7-9(13-14-12-7)16-6-3-2-4-11-8(6)10/h2-4H,1H3,(H,12,13,14).
What are the key properties of 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone?
1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone has a molecular weight of 222.18 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluoro-3-pyridinyl)oxy]-1H-triazol-5-yl]ethanone is sourced from PubChem (CID 163412329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).