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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Related Compounds

N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine
CID 166385761
3-bromo-1-(oxan-2-yl)pyrazol-4-amine
CID 130133317
6-bromo-4,5-dichloro-2-(oxan-2-yl)pyridazin-3-one
CID 169209858
3,5-dibromo-1-(oxan-2-yl)pyrazolo[4,3-b]pyridine
CID 121228843
5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile
CID 167513885
3-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 91663938
3-bromo-6-methyl-1-(oxan-2-yl)indazole
CID 175654003
3-bromo-7-fluoro-1-(oxan-2-yl)indazole
CID 151478980
3-bromo-4-(oxolan-2-yl)-1,2,4-triazole
CID 172993478
4-bromo-3-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole
CID 135319055
4-bromo-5-methyl-2-(oxan-2-yl)pyridazin-3-one;ethane
CID 143487583
4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole
CID 142521980

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).