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

C11H12FN3O — CID 175943561

IUPAC3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol
SMILESCC(C)n1ncnc1-c1c(O)cccc1F
InChIInChI=1S/C11H12FN3O/c1-7(2)15-11(13-6-14-15)10-8(12)4-3-5-9(10)16/h3-7,16H,1-2H3
InChIKeyWCIMZIVQUPLYJH-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.37
Rot. Bonds2

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

3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol (PubChem CID 175943561) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol
PubChem CID175943561
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol
SMILESCC(C)n1ncnc1-c1c(O)cccc1F
InChIInChI=1S/C11H12FN3O/c1-7(2)15-11(13-6-14-15)10-8(12)4-3-5-9(10)16/h3-7,16H,1-2H3
InChIKeyWCIMZIVQUPLYJH-UHFFFAOYSA-N
XLogP2.37
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol (CID 175943561) is 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol is CC(C)n1ncnc1-c1c(O)cccc1F.
What is the InChIKey of 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol?
The InChIKey is WCIMZIVQUPLYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-7(2)15-11(13-6-14-15)10-8(12)4-3-5-9(10)16/h3-7,16H,1-2H3.
What are the key properties of 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol?
3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol has a molecular weight of 221.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 175943561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).