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

C10H10BrN3O — CID 115371943

IUPAC2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one
SMILESCCc1nc(=O)[nH]n1-c1ccc(Br)cc1
InChIInChI=1S/C10H10BrN3O/c1-2-9-12-10(15)13-14(9)8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,13,15)
InChIKeyOGZBWKVFMYHEFV-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.89
Rot. Bonds2

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

2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 115371943) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one
PubChem CID115371943
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one
SMILESCCc1nc(=O)[nH]n1-c1ccc(Br)cc1
InChIInChI=1S/C10H10BrN3O/c1-2-9-12-10(15)13-14(9)8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,13,15)
InChIKeyOGZBWKVFMYHEFV-UHFFFAOYSA-N
XLogP1.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one (CID 115371943) is 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one is CCc1nc(=O)[nH]n1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is OGZBWKVFMYHEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-2-9-12-10(15)13-14(9)8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,13,15).
What are the key properties of 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one?
2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 268.11 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115371943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).