3-bromo-4-(oxolan-2-yl)-1,2,4-triazole

C6H8BrN3O — CID 172993478

IUPAC3-bromo-4-(oxolan-2-yl)-1,2,4-triazole
SMILESBrc1nncn1C1CCCO1
InChIInChI=1S/C6H8BrN3O/c7-6-9-8-4-10(6)5-2-1-3-11-5/h4-5H,1-3H2
InChIKeyUIVIHFZJEFIJDD-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.35
Rot. Bonds1

About 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole

3-bromo-4-(oxolan-2-yl)-1,2,4-triazole (PubChem CID 172993478) has the molecular formula C6H8BrN3O and a molecular weight of 218.05 g/mol. Its IUPAC name is 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-4-(oxolan-2-yl)-1,2,4-triazole
PubChem CID172993478
Molecular FormulaC6H8BrN3O
Molecular Weight218.05 g/mol
Exact Mass216.99
IUPAC Name3-bromo-4-(oxolan-2-yl)-1,2,4-triazole
SMILESBrc1nncn1C1CCCO1
InChIInChI=1S/C6H8BrN3O/c7-6-9-8-4-10(6)5-2-1-3-11-5/h4-5H,1-3H2
InChIKeyUIVIHFZJEFIJDD-UHFFFAOYSA-N
XLogP1.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-ethyl-1-(oxolan-2-yl)imidazole
CID 130138639
4,5-dibromo-2-(oxan-2-yl)triazole
CID 172993131
4-bromo-1-(oxolan-2-yl)pyrazole
CID 130806899
ethane;4-methyl-1-(oxolan-2-yl)-5-propan-2-ylimidazole
CID 176927418
3-bromo-1-(oxolan-2-yl)indazole
CID 175417503
5-bromo-6-methyl-1-(oxan-2-yl)benzimidazole
CID 71272225
5-bromo-2-methyl-1-(oxolan-2-yl)imidazole
CID 172992818
4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole
CID 130138805
3-bromo-1-(oxan-2-yl)pyrazol-4-amine
CID 130133317
3-bromo-5-methoxy-1-(oxolan-2-yl)-1,2,4-triazole
CID 86206949
4-methyl-1-(oxolan-2-yl)pyrimidine-2-thione
CID 19980868
3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115393838

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole (CID 172993478) is 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole is Brc1nncn1C1CCCO1.
What is the InChIKey of 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole?
The InChIKey is UIVIHFZJEFIJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O/c7-6-9-8-4-10(6)5-2-1-3-11-5/h4-5H,1-3H2.
What are the key properties of 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole?
3-bromo-4-(oxolan-2-yl)-1,2,4-triazole has a molecular weight of 218.05 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxolan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 172993478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).