1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole

C11H9F2N3O — CID 171811783

IUPAC1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole
SMILESFc1ccc(C2(Cn3ccnn3)CO2)c(F)c1
InChIInChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)5-8)11(7-17-11)6-16-4-3-14-15-16/h1-5H,6-7H2
InChIKeyWCWBQZYLJRVKPH-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.48
Rot. Bonds3

About 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole

1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole (PubChem CID 171811783) has the molecular formula C11H9F2N3O and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole.

Molecular Properties

Compound Name1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole
PubChem CID171811783
Molecular FormulaC11H9F2N3O
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole
SMILESFc1ccc(C2(Cn3ccnn3)CO2)c(F)c1
InChIInChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)5-8)11(7-17-11)6-16-4-3-14-15-16/h1-5H,6-7H2
InChIKeyWCWBQZYLJRVKPH-UHFFFAOYSA-N
XLogP1.48
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole?
The IUPAC name of 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole (CID 171811783) is 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole.
What is the SMILES notation for 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole?
The canonical SMILES for 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole is Fc1ccc(C2(Cn3ccnn3)CO2)c(F)c1.
What is the InChIKey of 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole?
The InChIKey is WCWBQZYLJRVKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)5-8)11(7-17-11)6-16-4-3-14-15-16/h1-5H,6-7H2.
What are the key properties of 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole?
1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole has a molecular weight of 237.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]triazole is sourced from PubChem (CID 171811783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).