4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one

C11H8FN3O2 — CID 107410696

IUPAC4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C11H8FN3O2/c12-10-6-9(15-7-13-14-11(15)17)4-3-8(10)2-1-5-16/h3-4,6-7,16H,5H2,(H,14,17)
InChIKeyNJXIZOJOEYFWNY-UHFFFAOYSA-N
MW233.20 g/mol
LogP0.04
Rot. Bonds1

About 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one

4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410696) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID107410696
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C11H8FN3O2/c12-10-6-9(15-7-13-14-11(15)17)4-3-8(10)2-1-5-16/h3-4,6-7,16H,5H2,(H,14,17)
InChIKeyNJXIZOJOEYFWNY-UHFFFAOYSA-N
XLogP0.04
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one (CID 107410696) is 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NJXIZOJOEYFWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-10-6-9(15-7-13-14-11(15)17)4-3-8(10)2-1-5-16/h3-4,6-7,16H,5H2,(H,14,17).
What are the key properties of 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 233.20 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).