4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one

C15H12FN3O3 — CID 135503150

IUPAC4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)c1
InChIInChI=1S/C15H12FN3O3/c1-22-9-6-7-10(13(20)8-9)14-17-18-15(21)19(14)12-5-3-2-4-11(12)16/h2-8,20H,1H3,(H,18,21)
InChIKeyJAKILUAXBMYTTC-UHFFFAOYSA-N
MW301.28 g/mol
LogP2.08
Rot. Bonds3

About 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one

4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135503150) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID135503150
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)c1
InChIInChI=1S/C15H12FN3O3/c1-22-9-6-7-10(13(20)8-9)14-17-18-15(21)19(14)12-5-3-2-4-11(12)16/h2-8,20H,1H3,(H,18,21)
InChIKeyJAKILUAXBMYTTC-UHFFFAOYSA-N
XLogP2.08
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one (CID 135503150) is 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one is COc1ccc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)c1.
What is the InChIKey of 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is JAKILUAXBMYTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3/c1-22-9-6-7-10(13(20)8-9)14-17-18-15(21)19(14)12-5-3-2-4-11(12)16/h2-8,20H,1H3,(H,18,21).
What are the key properties of 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 301.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(2-hydroxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135503150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).