3-fluoro-4-(1,2,4-triazol-1-yl)phenol

C8H6FN3O — CID 84656750

IUPAC3-fluoro-4-(1,2,4-triazol-1-yl)phenol
SMILESOc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C8H6FN3O/c9-7-3-6(13)1-2-8(7)12-5-10-4-11-12/h1-5,13H
InChIKeyXAGBMJPSLOESHC-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.11
Rot. Bonds1

About 3-fluoro-4-(1,2,4-triazol-1-yl)phenol

3-fluoro-4-(1,2,4-triazol-1-yl)phenol (PubChem CID 84656750) has the molecular formula C8H6FN3O and a molecular weight of 179.15 g/mol. Its IUPAC name is 3-fluoro-4-(1,2,4-triazol-1-yl)phenol.

Molecular Properties

Compound Name3-fluoro-4-(1,2,4-triazol-1-yl)phenol
PubChem CID84656750
Molecular FormulaC8H6FN3O
Molecular Weight179.15 g/mol
Exact Mass179.05
IUPAC Name3-fluoro-4-(1,2,4-triazol-1-yl)phenol
SMILESOc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C8H6FN3O/c9-7-3-6(13)1-2-8(7)12-5-10-4-11-12/h1-5,13H
InChIKeyXAGBMJPSLOESHC-UHFFFAOYSA-N
XLogP1.11
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,2,4-triazol-1-yl)phenol?
The IUPAC name of 3-fluoro-4-(1,2,4-triazol-1-yl)phenol (CID 84656750) is 3-fluoro-4-(1,2,4-triazol-1-yl)phenol.
What is the SMILES notation for 3-fluoro-4-(1,2,4-triazol-1-yl)phenol?
The canonical SMILES for 3-fluoro-4-(1,2,4-triazol-1-yl)phenol is Oc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,2,4-triazol-1-yl)phenol?
The InChIKey is XAGBMJPSLOESHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O/c9-7-3-6(13)1-2-8(7)12-5-10-4-11-12/h1-5,13H.
What are the key properties of 3-fluoro-4-(1,2,4-triazol-1-yl)phenol?
3-fluoro-4-(1,2,4-triazol-1-yl)phenol has a molecular weight of 179.15 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,2,4-triazol-1-yl)phenol is sourced from PubChem (CID 84656750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).