4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole

C8H14BN3O2 — CID 71463824

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole
SMILESCC1(C)OB(c2cn[nH]n2)OC1(C)C
InChIInChI=1S/C8H14BN3O2/c1-7(2)8(3,4)14-9(13-7)6-5-10-12-11-6/h5H,1-4H3,(H,10,11,12)
InChIKeyCVVJAPXYYRXAAO-UHFFFAOYSA-N
MW195.03 g/mol
LogP0.10
Rot. Bonds1

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole (PubChem CID 71463824) has the molecular formula C8H14BN3O2 and a molecular weight of 195.03 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole
PubChem CID71463824
Molecular FormulaC8H14BN3O2
Molecular Weight195.03 g/mol
Exact Mass195.12
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole
SMILESCC1(C)OB(c2cn[nH]n2)OC1(C)C
InChIInChI=1S/C8H14BN3O2/c1-7(2)8(3,4)14-9(13-7)6-5-10-12-11-6/h5H,1-4H3,(H,10,11,12)
InChIKeyCVVJAPXYYRXAAO-UHFFFAOYSA-N
XLogP0.10
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.03
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2H-triazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole (CID 71463824) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole is CC1(C)OB(c2cn[nH]n2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole?
The InChIKey is CVVJAPXYYRXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BN3O2/c1-7(2)8(3,4)14-9(13-7)6-5-10-12-11-6/h5H,1-4H3,(H,10,11,12).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole has a molecular weight of 195.03 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-triazole is sourced from PubChem (CID 71463824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).