4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol

C15H11BrFN3O2 — CID 135553763

IUPAC4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol
SMILESCOc1cc(-c2ncnn2-c2ccc(Br)cc2F)ccc1O
InChIInChI=1S/C15H11BrFN3O2/c1-22-14-6-9(2-5-13(14)21)15-18-8-19-20(15)12-4-3-10(16)7-11(12)17/h2-8,21H,1H3
InChIKeyGRFRQMFIJNSWJI-UHFFFAOYSA-N
MW364.17 g/mol
LogP3.55
Rot. Bonds3

About 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol

4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol (PubChem CID 135553763) has the molecular formula C15H11BrFN3O2 and a molecular weight of 364.17 g/mol. Its IUPAC name is 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol
PubChem CID135553763
Molecular FormulaC15H11BrFN3O2
Molecular Weight364.17 g/mol
Exact Mass363.00
IUPAC Name4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol
SMILESCOc1cc(-c2ncnn2-c2ccc(Br)cc2F)ccc1O
InChIInChI=1S/C15H11BrFN3O2/c1-22-14-6-9(2-5-13(14)21)15-18-8-19-20(15)12-4-3-10(16)7-11(12)17/h2-8,21H,1H3
InChIKeyGRFRQMFIJNSWJI-UHFFFAOYSA-N
XLogP3.55
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol?
The IUPAC name of 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol (CID 135553763) is 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol?
The canonical SMILES for 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol is COc1cc(-c2ncnn2-c2ccc(Br)cc2F)ccc1O.
What is the InChIKey of 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol?
The InChIKey is GRFRQMFIJNSWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O2/c1-22-14-6-9(2-5-13(14)21)15-18-8-19-20(15)12-4-3-10(16)7-11(12)17/h2-8,21H,1H3.
What are the key properties of 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol?
4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol has a molecular weight of 364.17 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methoxyphenol is sourced from PubChem (CID 135553763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).