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

C18H23BFN3O4 — CID 171110803

IUPAC1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCOc1ccc(OC)c(-n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1
InChIInChI=1S/C18H23BFN3O4/c1-17(2)18(3,4)27-19(26-17)16(20)9-12-11-23(22-21-12)14-10-13(24-5)7-8-15(14)25-6/h7-11H,1-6H3
InChIKeyDEGZGGIEUKPING-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.23
Rot. Bonds5

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

1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110803) has the molecular formula C18H23BFN3O4 and a molecular weight of 375.21 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110803
Molecular FormulaC18H23BFN3O4
Molecular Weight375.21 g/mol
Exact Mass375.18
IUPAC Name1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCOc1ccc(OC)c(-n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1
InChIInChI=1S/C18H23BFN3O4/c1-17(2)18(3,4)27-19(26-17)16(20)9-12-11-23(22-21-12)14-10-13(24-5)7-8-15(14)25-6/h7-11H,1-6H3
InChIKeyDEGZGGIEUKPING-UHFFFAOYSA-N
XLogP3.23
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110800
1-(2-bromophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110820
1-(2-chloro-5-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110789
2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol
CID 171110688
1-[(1-fluorocyclopentyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109825
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxyquinoline
CID 171110266
1-[(1-fluorocyclohexyl)methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171109826
1-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)triazole
CID 161465182
methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
CID 171113986
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one
CID 171111804
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
CID 171110711
2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110275

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110803) is 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is COc1ccc(OC)c(-n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is DEGZGGIEUKPING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O4/c1-17(2)18(3,4)27-19(26-17)16(20)9-12-11-23(22-21-12)14-10-13(24-5)7-8-15(14)25-6/h7-11H,1-6H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 375.21 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).