2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole

C11H11F2N3O — CID 53442866

IUPAC2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole
SMILESFc1ccc(C2(CN3CN=CN3)CO2)c(F)c1
InChIInChI=1S/C11H11F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6H,4-5,7H2,(H,14,15)
InChIKeyHTCCACVUNPJPAQ-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.00
Rot. Bonds3

About 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole

2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole (PubChem CID 53442866) has the molecular formula C11H11F2N3O and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole
PubChem CID53442866
Molecular FormulaC11H11F2N3O
Molecular Weight239.22 g/mol
Exact Mass239.09
IUPAC Name2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole
SMILESFc1ccc(C2(CN3CN=CN3)CO2)c(F)c1
InChIInChI=1S/C11H11F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6H,4-5,7H2,(H,14,15)
InChIKeyHTCCACVUNPJPAQ-UHFFFAOYSA-N
XLogP1.00
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
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 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole?
The IUPAC name of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole (CID 53442866) is 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole.
What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole?
The canonical SMILES for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole is Fc1ccc(C2(CN3CN=CN3)CO2)c(F)c1.
What is the InChIKey of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole?
The InChIKey is HTCCACVUNPJPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6H,4-5,7H2,(H,14,15).
What are the key properties of 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole?
2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole has a molecular weight of 239.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole is sourced from PubChem (CID 53442866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).