5-bromo-2-phenyl-4H-1,2,4-triazol-3-one

C8H6BrN3O — CID 165346620

IUPAC5-bromo-2-phenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(Br)nn1-c1ccccc1
InChIInChI=1S/C8H6BrN3O/c9-7-10-8(13)12(11-7)6-4-2-1-3-5-6/h1-5H,(H,10,11,13)
InChIKeyWARFXQMNHPAJNT-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.32
Rot. Bonds1

About 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one

5-bromo-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 165346620) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-bromo-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID165346620
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name5-bromo-2-phenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(Br)nn1-c1ccccc1
InChIInChI=1S/C8H6BrN3O/c9-7-10-8(13)12(11-7)6-4-2-1-3-5-6/h1-5H,(H,10,11,13)
InChIKeyWARFXQMNHPAJNT-UHFFFAOYSA-N
XLogP1.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one (CID 165346620) is 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one is O=c1[nH]c(Br)nn1-c1ccccc1.
What is the InChIKey of 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is WARFXQMNHPAJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c9-7-10-8(13)12(11-7)6-4-2-1-3-5-6/h1-5H,(H,10,11,13).
What are the key properties of 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one?
5-bromo-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 240.06 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 165346620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).