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

C15H19BFN3O3 — CID 167449898

IUPAC1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
SMILESCOc1cc(-n2ccnn2)cc(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H19BFN3O3/c1-14(2)15(3,4)23-16(22-14)13-11(17)8-10(9-12(13)21-5)20-7-6-18-19-20/h6-9H,1-5H3
InChIKeyRAMCWTHZZZIJAS-UHFFFAOYSA-N
MW319.15 g/mol
LogP1.71
Rot. Bonds3

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

1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole (PubChem CID 167449898) has the molecular formula C15H19BFN3O3 and a molecular weight of 319.15 g/mol. Its IUPAC name is 1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole.

Molecular Properties

Compound Name1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
PubChem CID167449898
Molecular FormulaC15H19BFN3O3
Molecular Weight319.15 g/mol
Exact Mass319.15
IUPAC Name1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
SMILESCOc1cc(-n2ccnn2)cc(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H19BFN3O3/c1-14(2)15(3,4)23-16(22-14)13-11(17)8-10(9-12(13)21-5)20-7-6-18-19-20/h6-9H,1-5H3
InChIKeyRAMCWTHZZZIJAS-UHFFFAOYSA-N
XLogP1.71
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.71
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-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The IUPAC name of 1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole (CID 167449898) is 1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole.
What is the SMILES notation for 1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The canonical SMILES for 1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole is COc1cc(-n2ccnn2)cc(F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The InChIKey is RAMCWTHZZZIJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFN3O3/c1-14(2)15(3,4)23-16(22-14)13-11(17)8-10(9-12(13)21-5)20-7-6-18-19-20/h6-9H,1-5H3.
What are the key properties of 1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole has a molecular weight of 319.15 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole is sourced from PubChem (CID 167449898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).