4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid

C10H14BBrN6O2 — CID 167686881

IUPAC4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid
SMILESBrc1cnn(C2CC2)n1.OB(O)c1cnn(C2CC2)n1
InChIInChI=1S/C5H8BN3O2.C5H6BrN3/c10-6(11)5-3-7-9(8-5)4-1-2-4;6-5-3-7-9(8-5)4-1-2-4/h3-4,10-11H,1-2H2;3-4H,1-2H2
InChIKeyWINGBZFAGHHMLD-UHFFFAOYSA-N
MW340.98 g/mol
LogP-0.33
Rot. Bonds3

About 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid

4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid (PubChem CID 167686881) has the molecular formula C10H14BBrN6O2 and a molecular weight of 340.98 g/mol. Its IUPAC name is 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid.

Molecular Properties

Compound Name4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid
PubChem CID167686881
Molecular FormulaC10H14BBrN6O2
Molecular Weight340.98 g/mol
Exact Mass340.05
IUPAC Name4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid
SMILESBrc1cnn(C2CC2)n1.OB(O)c1cnn(C2CC2)n1
InChIInChI=1S/C5H8BN3O2.C5H6BrN3/c10-6(11)5-3-7-9(8-5)4-1-2-4;6-5-3-7-9(8-5)4-1-2-4/h3-4,10-11H,1-2H2;3-4H,1-2H2
InChIKeyWINGBZFAGHHMLD-UHFFFAOYSA-N
XLogP-0.33
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.98
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid?
The IUPAC name of 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid (CID 167686881) is 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid.
What is the SMILES notation for 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid?
The canonical SMILES for 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid is Brc1cnn(C2CC2)n1.OB(O)c1cnn(C2CC2)n1.
What is the InChIKey of 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid?
The InChIKey is WINGBZFAGHHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN3O2.C5H6BrN3/c10-6(11)5-3-7-9(8-5)4-1-2-4;6-5-3-7-9(8-5)4-1-2-4/h3-4,10-11H,1-2H2;3-4H,1-2H2.
What are the key properties of 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid?
4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid has a molecular weight of 340.98 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyclopropyltriazole;(2-cyclopropyltriazol-4-yl)boronic acid is sourced from PubChem (CID 167686881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).