4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one

C8H5BrClN3O — CID 107612864

IUPAC4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H5BrClN3O/c9-6-2-1-5(3-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyQCZISJKVAGMALO-UHFFFAOYSA-N
MW274.51 g/mol
LogP1.98
Rot. Bonds1

About 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one

4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 107612864) has the molecular formula C8H5BrClN3O and a molecular weight of 274.51 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID107612864
Molecular FormulaC8H5BrClN3O
Molecular Weight274.51 g/mol
Exact Mass272.93
IUPAC Name4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H5BrClN3O/c9-6-2-1-5(3-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyQCZISJKVAGMALO-UHFFFAOYSA-N
XLogP1.98
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one
CID 130499941
4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410736
3-(4-bromo-3-chlorophenyl)-6-chloro-1H-pyrimidine-2,4-dione
CID 107618042
4-[3-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
CID 15125489
[4-(4-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 107617996
5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid
CID 107410267
2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one
CID 166935910
4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
CID 107410591
4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
CID 112758289
4-[4-(1-aminoethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410641
4-(4-imidazol-1-ylphenyl)-1H-1,2,4-triazol-5-one
CID 10704484
4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410568

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one (CID 107612864) is 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QCZISJKVAGMALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3O/c9-6-2-1-5(3-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14).
What are the key properties of 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one?
4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 274.51 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107612864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).