4,5-dibromo-2-(oxan-2-yl)triazole

C7H9Br2N3O — CID 172993131

IUPAC4,5-dibromo-2-(oxan-2-yl)triazole
SMILESBrc1nn(C2CCCCO2)nc1Br
InChIInChI=1S/C7H9Br2N3O/c8-6-7(9)11-12(10-6)5-3-1-2-4-13-5/h5H,1-4H2
InChIKeyRBZNQZIHYUWPPX-UHFFFAOYSA-N
MW310.98 g/mol
LogP2.50
Rot. Bonds1

About 4,5-dibromo-2-(oxan-2-yl)triazole

4,5-dibromo-2-(oxan-2-yl)triazole (PubChem CID 172993131) has the molecular formula C7H9Br2N3O and a molecular weight of 310.98 g/mol. Its IUPAC name is 4,5-dibromo-2-(oxan-2-yl)triazole.

Molecular Properties

Compound Name4,5-dibromo-2-(oxan-2-yl)triazole
PubChem CID172993131
Molecular FormulaC7H9Br2N3O
Molecular Weight310.98 g/mol
Exact Mass308.91
IUPAC Name4,5-dibromo-2-(oxan-2-yl)triazole
SMILESBrc1nn(C2CCCCO2)nc1Br
InChIInChI=1S/C7H9Br2N3O/c8-6-7(9)11-12(10-6)5-3-1-2-4-13-5/h5H,1-4H2
InChIKeyRBZNQZIHYUWPPX-UHFFFAOYSA-N
XLogP2.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.98
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(oxan-2-yl)triazole?
The IUPAC name of 4,5-dibromo-2-(oxan-2-yl)triazole (CID 172993131) is 4,5-dibromo-2-(oxan-2-yl)triazole.
What is the SMILES notation for 4,5-dibromo-2-(oxan-2-yl)triazole?
The canonical SMILES for 4,5-dibromo-2-(oxan-2-yl)triazole is Brc1nn(C2CCCCO2)nc1Br.
What is the InChIKey of 4,5-dibromo-2-(oxan-2-yl)triazole?
The InChIKey is RBZNQZIHYUWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br2N3O/c8-6-7(9)11-12(10-6)5-3-1-2-4-13-5/h5H,1-4H2.
What are the key properties of 4,5-dibromo-2-(oxan-2-yl)triazole?
4,5-dibromo-2-(oxan-2-yl)triazole has a molecular weight of 310.98 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(oxan-2-yl)triazole is sourced from PubChem (CID 172993131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).