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

C21H24BN3O2 — CID 135009305

IUPAC1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
SMILESCC1(C)OB(c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)OC1(C)C
InChIInChI=1S/C21H24BN3O2/c1-20(2)21(3,4)27-22(26-20)18-12-10-17(11-13-18)19-15-25(24-23-19)14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3
InChIKeyUCEQVONEBRGIOZ-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.29
Rot. Bonds4

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

1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole (PubChem CID 135009305) has the molecular formula C21H24BN3O2 and a molecular weight of 361.25 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
PubChem CID135009305
Molecular FormulaC21H24BN3O2
Molecular Weight361.25 g/mol
Exact Mass361.20
IUPAC Name1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
SMILESCC1(C)OB(c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)OC1(C)C
InChIInChI=1S/C21H24BN3O2/c1-20(2)21(3,4)27-22(26-20)18-12-10-17(11-13-18)19-15-25(24-23-19)14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3
InChIKeyUCEQVONEBRGIOZ-UHFFFAOYSA-N
XLogP3.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.29
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 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The IUPAC name of 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole (CID 135009305) is 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole.
What is the SMILES notation for 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The canonical SMILES for 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole is CC1(C)OB(c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)OC1(C)C.
What is the InChIKey of 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The InChIKey is UCEQVONEBRGIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O2/c1-20(2)21(3,4)27-22(26-20)18-12-10-17(11-13-18)19-15-25(24-23-19)14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3.
What are the key properties of 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole has a molecular weight of 361.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole is sourced from PubChem (CID 135009305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).