2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol

C17H15BrFN3O2 — CID 118616426

IUPAC2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol
SMILESCC(O)(Cc1cn(-c2ccc(F)cc2O)nn1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrFN3O2/c1-17(24,11-2-4-12(18)5-3-11)9-14-10-22(21-20-14)15-7-6-13(19)8-16(15)23/h2-8,10,23-24H,9H2,1H3
InChIKeyNUHDAHBLYYTMCX-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol

2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol (PubChem CID 118616426) has the molecular formula C17H15BrFN3O2 and a molecular weight of 392.23 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol
PubChem CID118616426
Molecular FormulaC17H15BrFN3O2
Molecular Weight392.23 g/mol
Exact Mass391.03
IUPAC Name2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol
SMILESCC(O)(Cc1cn(-c2ccc(F)cc2O)nn1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrFN3O2/c1-17(24,11-2-4-12(18)5-3-11)9-14-10-22(21-20-14)15-7-6-13(19)8-16(15)23/h2-8,10,23-24H,9H2,1H3
InChIKeyNUHDAHBLYYTMCX-UHFFFAOYSA-N
XLogP3.32
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol?
The IUPAC name of 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol (CID 118616426) is 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol.
What is the SMILES notation for 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol?
The canonical SMILES for 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol is CC(O)(Cc1cn(-c2ccc(F)cc2O)nn1)c1ccc(Br)cc1.
What is the InChIKey of 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol?
The InChIKey is NUHDAHBLYYTMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2/c1-17(24,11-2-4-12(18)5-3-11)9-14-10-22(21-20-14)15-7-6-13(19)8-16(15)23/h2-8,10,23-24H,9H2,1H3.
What are the key properties of 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol?
2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol has a molecular weight of 392.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol is sourced from PubChem (CID 118616426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).