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

C14H10FN3O3 — CID 135487316

IUPAC3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(O)cc2O)n1-c1cccc(F)c1
InChIInChI=1S/C14H10FN3O3/c15-8-2-1-3-9(6-8)18-13(16-17-14(18)21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,17,21)
InChIKeyICDRPMCJZSDJKA-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.78
Rot. Bonds2

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

3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135487316) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID135487316
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(O)cc2O)n1-c1cccc(F)c1
InChIInChI=1S/C14H10FN3O3/c15-8-2-1-3-9(6-8)18-13(16-17-14(18)21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,17,21)
InChIKeyICDRPMCJZSDJKA-UHFFFAOYSA-N
XLogP1.78
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 135487316) is 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc(O)cc2O)n1-c1cccc(F)c1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ICDRPMCJZSDJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c15-8-2-1-3-9(6-8)18-13(16-17-14(18)21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,17,21).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 287.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135487316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).