4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one

C9H7F2N3O2 — CID 59945485

IUPAC4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(O)cc2F)c(=O)n1F
InChIInChI=1S/C9H7F2N3O2/c1-5-12-14(9(16)13(5)11)8-3-2-6(15)4-7(8)10/h2-4,15H,1H3
InChIKeyRDEAGXHPSZVZTE-UHFFFAOYSA-N
MW227.17 g/mol
LogP0.92
Rot. Bonds1

About 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one

4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 59945485) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID59945485
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Name4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(O)cc2F)c(=O)n1F
InChIInChI=1S/C9H7F2N3O2/c1-5-12-14(9(16)13(5)11)8-3-2-6(15)4-7(8)10/h2-4,15H,1H3
InChIKeyRDEAGXHPSZVZTE-UHFFFAOYSA-N
XLogP0.92
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 59945485) is 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(O)cc2F)c(=O)n1F.
What is the InChIKey of 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is RDEAGXHPSZVZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c1-5-12-14(9(16)13(5)11)8-3-2-6(15)4-7(8)10/h2-4,15H,1H3.
What are the key properties of 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one?
4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 227.17 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-fluoro-4-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59945485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).