2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one

C15H11BrFN3O2 — CID 136642757

IUPAC2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cc(-c2nn(-c3ccc(Br)cc3)c(=O)[nH]2)ccc1F
InChIInChI=1S/C15H11BrFN3O2/c1-22-13-8-9(2-7-12(13)17)14-18-15(21)20(19-14)11-5-3-10(16)4-6-11/h2-8H,1H3,(H,18,19,21)
InChIKeyZVYDPUSRDUPDCE-UHFFFAOYSA-N
MW364.17 g/mol
LogP3.14
Rot. Bonds3

About 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one

2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136642757) has the molecular formula C15H11BrFN3O2 and a molecular weight of 364.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID136642757
Molecular FormulaC15H11BrFN3O2
Molecular Weight364.17 g/mol
Exact Mass363.00
IUPAC Name2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cc(-c2nn(-c3ccc(Br)cc3)c(=O)[nH]2)ccc1F
InChIInChI=1S/C15H11BrFN3O2/c1-22-13-8-9(2-7-12(13)17)14-18-15(21)20(19-14)11-5-3-10(16)4-6-11/h2-8H,1H3,(H,18,19,21)
InChIKeyZVYDPUSRDUPDCE-UHFFFAOYSA-N
XLogP3.14
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 136642757) is 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1cc(-c2nn(-c3ccc(Br)cc3)c(=O)[nH]2)ccc1F.
What is the InChIKey of 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is ZVYDPUSRDUPDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O2/c1-22-13-8-9(2-7-12(13)17)14-18-15(21)20(19-14)11-5-3-10(16)4-6-11/h2-8H,1H3,(H,18,19,21).
What are the key properties of 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 364.17 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136642757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).