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

C8H5BrClN3O — CID 118105962

IUPAC2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1ncn(-c2ccc(Cl)cc2Br)[nH]1
InChIInChI=1S/C8H5BrClN3O/c9-6-3-5(10)1-2-7(6)13-4-11-8(14)12-13/h1-4H,(H,12,14)
InChIKeyREBHUZORIZSSOG-UHFFFAOYSA-N
MW274.51 g/mol
LogP1.98
Rot. Bonds1

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

2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 118105962) has the molecular formula C8H5BrClN3O and a molecular weight of 274.51 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID118105962
Molecular FormulaC8H5BrClN3O
Molecular Weight274.51 g/mol
Exact Mass272.93
IUPAC Name2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1ncn(-c2ccc(Cl)cc2Br)[nH]1
InChIInChI=1S/C8H5BrClN3O/c9-6-3-5(10)1-2-7(6)13-4-11-8(14)12-13/h1-4H,(H,12,14)
InChIKeyREBHUZORIZSSOG-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one (CID 118105962) is 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one is O=c1ncn(-c2ccc(Cl)cc2Br)[nH]1.
What is the InChIKey of 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is REBHUZORIZSSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3O/c9-6-3-5(10)1-2-7(6)13-4-11-8(14)12-13/h1-4H,(H,12,14).
What are the key properties of 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one?
2-(2-bromo-4-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 2-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 118105962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).