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

C18H28BFN4O2 — CID 171110589

IUPAC1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3CN(CC4CC4)C3)nn2)OC1(C)C
InChIInChI=1S/C18H28BFN4O2/c1-17(2)18(3,4)26-19(25-17)16(20)7-15-12-24(22-21-15)11-14-9-23(10-14)8-13-5-6-13/h7,12-14H,5-6,8-11H2,1-4H3
InChIKeyQSGLTCHVUAVSFY-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.56
Rot. Bonds6

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

1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110589) has the molecular formula C18H28BFN4O2 and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-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]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110589
Molecular FormulaC18H28BFN4O2
Molecular Weight362.26 g/mol
Exact Mass362.23
IUPAC Name1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3CN(CC4CC4)C3)nn2)OC1(C)C
InChIInChI=1S/C18H28BFN4O2/c1-17(2)18(3,4)26-19(25-17)16(20)7-15-12-24(22-21-15)11-14-9-23(10-14)8-13-5-6-13/h7,12-14H,5-6,8-11H2,1-4H3
InChIKeyQSGLTCHVUAVSFY-UHFFFAOYSA-N
XLogP2.56
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-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]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110589) is 1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-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]methyl]-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]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CC1(C)OB(C(F)=Cc2cn(CC3CN(CC4CC4)C3)nn2)OC1(C)C.
What is the InChIKey of 1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is QSGLTCHVUAVSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFN4O2/c1-17(2)18(3,4)26-19(25-17)16(20)7-15-12-24(22-21-15)11-14-9-23(10-14)8-13-5-6-13/h7,12-14H,5-6,8-11H2,1-4H3.
What are the key properties of 1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-[[1-(cyclopropylmethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 362.26 g/mol, XLogP of 2.56, 6 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]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).