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

C15H17BF3N3O2 — CID 172644557

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole
SMILESCC1(C)OB(c2cn(-c3cccc(C(F)(F)F)c3)nn2)OC1(C)C
InChIInChI=1S/C15H17BF3N3O2/c1-13(2)14(3,4)24-16(23-13)12-9-22(21-20-12)11-7-5-6-10(8-11)15(17,18)19/h5-9H,1-4H3
InChIKeyVTJYKQNEWMZEKO-UHFFFAOYSA-N
MW339.13 g/mol
LogP2.59
Rot. Bonds2

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

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole (PubChem CID 172644557) has the molecular formula C15H17BF3N3O2 and a molecular weight of 339.13 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole
PubChem CID172644557
Molecular FormulaC15H17BF3N3O2
Molecular Weight339.13 g/mol
Exact Mass339.14
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole
SMILESCC1(C)OB(c2cn(-c3cccc(C(F)(F)F)c3)nn2)OC1(C)C
InChIInChI=1S/C15H17BF3N3O2/c1-13(2)14(3,4)24-16(23-13)12-9-22(21-20-12)11-7-5-6-10(8-11)15(17,18)19/h5-9H,1-4H3
InChIKeyVTJYKQNEWMZEKO-UHFFFAOYSA-N
XLogP2.59
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole (CID 172644557) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole is CC1(C)OB(c2cn(-c3cccc(C(F)(F)F)c3)nn2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole?
The InChIKey is VTJYKQNEWMZEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF3N3O2/c1-13(2)14(3,4)24-16(23-13)12-9-22(21-20-12)11-7-5-6-10(8-11)15(17,18)19/h5-9H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole has a molecular weight of 339.13 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 172644557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).