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

C10H9BrFN3O — CID 164902991

IUPAC2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol
SMILESOCCn1cnnc1-c1cccc(Br)c1F
InChIInChI=1S/C10H9BrFN3O/c11-8-3-1-2-7(9(8)12)10-14-13-6-15(10)4-5-16/h1-3,6,16H,4-5H2
InChIKeyQHOURDCHKZFUHD-UHFFFAOYSA-N
MW286.10 g/mol
LogP1.84
Rot. Bonds3

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

2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol (PubChem CID 164902991) has the molecular formula C10H9BrFN3O and a molecular weight of 286.10 g/mol. Its IUPAC name is 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol
PubChem CID164902991
Molecular FormulaC10H9BrFN3O
Molecular Weight286.10 g/mol
Exact Mass284.99
IUPAC Name2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol
SMILESOCCn1cnnc1-c1cccc(Br)c1F
InChIInChI=1S/C10H9BrFN3O/c11-8-3-1-2-7(9(8)12)10-14-13-6-15(10)4-5-16/h1-3,6,16H,4-5H2
InChIKeyQHOURDCHKZFUHD-UHFFFAOYSA-N
XLogP1.84
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol?
The IUPAC name of 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol (CID 164902991) is 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol.
What is the SMILES notation for 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol?
The canonical SMILES for 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol is OCCn1cnnc1-c1cccc(Br)c1F.
What is the InChIKey of 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol?
The InChIKey is QHOURDCHKZFUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3O/c11-8-3-1-2-7(9(8)12)10-14-13-6-15(10)4-5-16/h1-3,6,16H,4-5H2.
What are the key properties of 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol?
2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol has a molecular weight of 286.10 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethanol is sourced from PubChem (CID 164902991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).