3-bromo-1-(4-fluorophenyl)-1,2,4-triazole

C8H5BrFN3 — CID 23571132

IUPAC3-bromo-1-(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-n2cnc(Br)n2)cc1
InChIInChI=1S/C8H5BrFN3/c9-8-11-5-13(12-8)7-3-1-6(10)2-4-7/h1-5H
InChIKeyBXDJOYGNKVVADL-UHFFFAOYSA-N
MW242.05 g/mol
LogP2.17
Rot. Bonds1

About 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole

3-bromo-1-(4-fluorophenyl)-1,2,4-triazole (PubChem CID 23571132) has the molecular formula C8H5BrFN3 and a molecular weight of 242.05 g/mol. Its IUPAC name is 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-(4-fluorophenyl)-1,2,4-triazole
PubChem CID23571132
Molecular FormulaC8H5BrFN3
Molecular Weight242.05 g/mol
Exact Mass240.97
IUPAC Name3-bromo-1-(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-n2cnc(Br)n2)cc1
InChIInChI=1S/C8H5BrFN3/c9-8-11-5-13(12-8)7-3-1-6(10)2-4-7/h1-5H
InChIKeyBXDJOYGNKVVADL-UHFFFAOYSA-N
XLogP2.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.05
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole (CID 23571132) is 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole is Fc1ccc(-n2cnc(Br)n2)cc1.
What is the InChIKey of 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole?
The InChIKey is BXDJOYGNKVVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN3/c9-8-11-5-13(12-8)7-3-1-6(10)2-4-7/h1-5H.
What are the key properties of 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole?
3-bromo-1-(4-fluorophenyl)-1,2,4-triazole has a molecular weight of 242.05 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 23571132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).