2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol

C8H5Br2N3O — CID 28643079

IUPAC2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol
SMILESOc1c(Br)cc(Br)cc1-n1cnnc1
InChIInChI=1S/C8H5Br2N3O/c9-5-1-6(10)8(14)7(2-5)13-3-11-12-4-13/h1-4,14H
InChIKeyBZPIMFOUDFEUEM-UHFFFAOYSA-N
MW318.96 g/mol
LogP2.50
Rot. Bonds1

About 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol

2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol (PubChem CID 28643079) has the molecular formula C8H5Br2N3O and a molecular weight of 318.96 g/mol. Its IUPAC name is 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol
PubChem CID28643079
Molecular FormulaC8H5Br2N3O
Molecular Weight318.96 g/mol
Exact Mass316.88
IUPAC Name2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol
SMILESOc1c(Br)cc(Br)cc1-n1cnnc1
InChIInChI=1S/C8H5Br2N3O/c9-5-1-6(10)8(14)7(2-5)13-3-11-12-4-13/h1-4,14H
InChIKeyBZPIMFOUDFEUEM-UHFFFAOYSA-N
XLogP2.50
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.96
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol (CID 28643079) is 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol is Oc1c(Br)cc(Br)cc1-n1cnnc1.
What is the InChIKey of 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol?
The InChIKey is BZPIMFOUDFEUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N3O/c9-5-1-6(10)8(14)7(2-5)13-3-11-12-4-13/h1-4,14H.
What are the key properties of 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol?
2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol has a molecular weight of 318.96 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 28643079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).