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

C17H26BFN4O2 — CID 171110586

IUPAC1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(C3CN(CC4CC4)C3)nn2)OC1(C)C
InChIInChI=1S/C17H26BFN4O2/c1-16(2)17(3,4)25-18(24-16)15(19)7-13-9-23(21-20-13)14-10-22(11-14)8-12-5-6-12/h7,9,12,14H,5-6,8,10-11H2,1-4H3
InChIKeyVISNABZCGFONNE-UHFFFAOYSA-N
MW348.23 g/mol
LogP2.49
Rot. Bonds5

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

1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110586) has the molecular formula C17H26BFN4O2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110586
Molecular FormulaC17H26BFN4O2
Molecular Weight348.23 g/mol
Exact Mass348.21
IUPAC Name1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(C3CN(CC4CC4)C3)nn2)OC1(C)C
InChIInChI=1S/C17H26BFN4O2/c1-16(2)17(3,4)25-18(24-16)15(19)7-13-9-23(21-20-13)14-10-22(11-14)8-12-5-6-12/h7,9,12,14H,5-6,8,10-11H2,1-4H3
InChIKeyVISNABZCGFONNE-UHFFFAOYSA-N
XLogP2.49
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.49
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-(cyclopropylmethyl)azetidin-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-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110586) is 1-[1-(cyclopropylmethyl)azetidin-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-(cyclopropylmethyl)azetidin-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-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CC1(C)OB(C(F)=Cc2cn(C3CN(CC4CC4)C3)nn2)OC1(C)C.
What is the InChIKey of 1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is VISNABZCGFONNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BFN4O2/c1-16(2)17(3,4)25-18(24-16)15(19)7-13-9-23(21-20-13)14-10-22(11-14)8-12-5-6-12/h7,9,12,14H,5-6,8,10-11H2,1-4H3.
What are the key properties of 1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 348.23 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).