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

C14H22BFN4O4S — CID 171110664

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole
SMILESCC1(C)OB(C(F)=Cc2cn(C3CN(S(C)(=O)=O)C3)nn2)OC1(C)C
InChIInChI=1S/C14H22BFN4O4S/c1-13(2)14(3,4)24-15(23-13)12(16)6-10-7-20(18-17-10)11-8-19(9-11)25(5,21)22/h6-7,11H,8-9H2,1-5H3
InChIKeyRLTRPCHHTJJXFV-UHFFFAOYSA-N
MW372.23 g/mol
LogP1.04
Rot. Bonds4

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole (PubChem CID 171110664) has the molecular formula C14H22BFN4O4S and a molecular weight of 372.23 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole
PubChem CID171110664
Molecular FormulaC14H22BFN4O4S
Molecular Weight372.23 g/mol
Exact Mass372.14
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole
SMILESCC1(C)OB(C(F)=Cc2cn(C3CN(S(C)(=O)=O)C3)nn2)OC1(C)C
InChIInChI=1S/C14H22BFN4O4S/c1-13(2)14(3,4)24-15(23-13)12(16)6-10-7-20(18-17-10)11-8-19(9-11)25(5,21)22/h6-7,11H,8-9H2,1-5H3
InChIKeyRLTRPCHHTJJXFV-UHFFFAOYSA-N
XLogP1.04
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole (CID 171110664) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole is CC1(C)OB(C(F)=Cc2cn(C3CN(S(C)(=O)=O)C3)nn2)OC1(C)C.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole?
The InChIKey is RLTRPCHHTJJXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BFN4O4S/c1-13(2)14(3,4)24-15(23-13)12(16)6-10-7-20(18-17-10)11-8-19(9-11)25(5,21)22/h6-7,11H,8-9H2,1-5H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole has a molecular weight of 372.23 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-methylsulfonylazetidin-3-yl)triazole is sourced from PubChem (CID 171110664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).