3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole

C7H9Br2N3O — CID 130685886

IUPAC3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole
SMILESBrc1nc(Br)n(CC2CCOC2)n1
InChIInChI=1S/C7H9Br2N3O/c8-6-10-7(9)12(11-6)3-5-1-2-13-4-5/h5H,1-4H2
InChIKeyDBZFBUWJUWGEBE-UHFFFAOYSA-N
MW310.98 g/mol
LogP1.84
Rot. Bonds2

About 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole

3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole (PubChem CID 130685886) has the molecular formula C7H9Br2N3O and a molecular weight of 310.98 g/mol. Its IUPAC name is 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole
PubChem CID130685886
Molecular FormulaC7H9Br2N3O
Molecular Weight310.98 g/mol
Exact Mass308.91
IUPAC Name3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole
SMILESBrc1nc(Br)n(CC2CCOC2)n1
InChIInChI=1S/C7H9Br2N3O/c8-6-10-7(9)12(11-6)3-5-1-2-13-4-5/h5H,1-4H2
InChIKeyDBZFBUWJUWGEBE-UHFFFAOYSA-N
XLogP1.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.98
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole (CID 130685886) is 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole is Brc1nc(Br)n(CC2CCOC2)n1.
What is the InChIKey of 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole?
The InChIKey is DBZFBUWJUWGEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br2N3O/c8-6-10-7(9)12(11-6)3-5-1-2-13-4-5/h5H,1-4H2.
What are the key properties of 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole?
3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole has a molecular weight of 310.98 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 130685886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).