1,4-dibromotriazole

C2HBr2N3 — CID 22182716

IUPAC1,4-dibromotriazole
SMILESBrc1cn(Br)nn1
InChIInChI=1S/C2HBr2N3/c3-2-1-7(4)6-5-2/h1H
InChIKeyCKMWSSVJZQZHTA-UHFFFAOYSA-N
MW226.86 g/mol
LogP1.20
Rot. Bonds

About 1,4-dibromotriazole

1,4-dibromotriazole (PubChem CID 22182716) has the molecular formula C2HBr2N3 and a molecular weight of 226.86 g/mol. Its IUPAC name is 1,4-dibromotriazole.

Molecular Properties

Compound Name1,4-dibromotriazole
PubChem CID22182716
Molecular FormulaC2HBr2N3
Molecular Weight226.86 g/mol
Exact Mass224.85
IUPAC Name1,4-dibromotriazole
SMILESBrc1cn(Br)nn1
InChIInChI=1S/C2HBr2N3/c3-2-1-7(4)6-5-2/h1H
InChIKeyCKMWSSVJZQZHTA-UHFFFAOYSA-N
XLogP1.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.86
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromotriazole?
The IUPAC name of 1,4-dibromotriazole (CID 22182716) is 1,4-dibromotriazole.
What is the SMILES notation for 1,4-dibromotriazole?
The canonical SMILES for 1,4-dibromotriazole is Brc1cn(Br)nn1.
What is the InChIKey of 1,4-dibromotriazole?
The InChIKey is CKMWSSVJZQZHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HBr2N3/c3-2-1-7(4)6-5-2/h1H.
What are the key properties of 1,4-dibromotriazole?
1,4-dibromotriazole has a molecular weight of 226.86 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromotriazole is sourced from PubChem (CID 22182716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).