4-bromo-1-(oxan-4-yl)triazole

C7H10BrN3O — CID 130138844

IUPAC4-bromo-1-(oxan-4-yl)triazole
SMILESBrc1cn(C2CCOCC2)nn1
InChIInChI=1S/C7H10BrN3O/c8-7-5-11(10-9-7)6-1-3-12-4-2-6/h5-6H,1-4H2
InChIKeyIKIVSGOVKDSXHR-UHFFFAOYSA-N
MW232.08 g/mol
LogP1.39
Rot. Bonds1

About 4-bromo-1-(oxan-4-yl)triazole

4-bromo-1-(oxan-4-yl)triazole (PubChem CID 130138844) has the molecular formula C7H10BrN3O and a molecular weight of 232.08 g/mol. Its IUPAC name is 4-bromo-1-(oxan-4-yl)triazole.

Molecular Properties

Compound Name4-bromo-1-(oxan-4-yl)triazole
PubChem CID130138844
Molecular FormulaC7H10BrN3O
Molecular Weight232.08 g/mol
Exact Mass231.00
IUPAC Name4-bromo-1-(oxan-4-yl)triazole
SMILESBrc1cn(C2CCOCC2)nn1
InChIInChI=1S/C7H10BrN3O/c8-7-5-11(10-9-7)6-1-3-12-4-2-6/h5-6H,1-4H2
InChIKeyIKIVSGOVKDSXHR-UHFFFAOYSA-N
XLogP1.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(oxan-4-yl)triazole?
The IUPAC name of 4-bromo-1-(oxan-4-yl)triazole (CID 130138844) is 4-bromo-1-(oxan-4-yl)triazole.
What is the SMILES notation for 4-bromo-1-(oxan-4-yl)triazole?
The canonical SMILES for 4-bromo-1-(oxan-4-yl)triazole is Brc1cn(C2CCOCC2)nn1.
What is the InChIKey of 4-bromo-1-(oxan-4-yl)triazole?
The InChIKey is IKIVSGOVKDSXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O/c8-7-5-11(10-9-7)6-1-3-12-4-2-6/h5-6H,1-4H2.
What are the key properties of 4-bromo-1-(oxan-4-yl)triazole?
4-bromo-1-(oxan-4-yl)triazole has a molecular weight of 232.08 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(oxan-4-yl)triazole is sourced from PubChem (CID 130138844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).