1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole

C15H24BFN4O2 — CID 171110592

IUPAC1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCCN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C15H24BFN4O2/c1-6-20-9-12(10-20)21-8-11(18-19-21)7-13(17)16-22-14(2,3)15(4,5)23-16/h7-8,12H,6,9-10H2,1-5H3
InChIKeyLDFDQPAFZLZFFA-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.10
Rot. Bonds4

About 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole

1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110592) has the molecular formula C15H24BFN4O2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110592
Molecular FormulaC15H24BFN4O2
Molecular Weight322.19 g/mol
Exact Mass322.20
IUPAC Name1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCCN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
InChIInChI=1S/C15H24BFN4O2/c1-6-20-9-12(10-20)21-8-11(18-19-21)7-13(17)16-22-14(2,3)15(4,5)23-16/h7-8,12H,6,9-10H2,1-5H3
InChIKeyLDFDQPAFZLZFFA-UHFFFAOYSA-N
XLogP2.10
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110592) is 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.
What is the SMILES notation for 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CCN1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1.
What is the InChIKey of 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is LDFDQPAFZLZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFN4O2/c1-6-20-9-12(10-20)21-8-11(18-19-21)7-13(17)16-22-14(2,3)15(4,5)23-16/h7-8,12H,6,9-10H2,1-5H3.
What are the key properties of 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 322.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylazetidin-3-yl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).