4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one

C10H12BrN3O — CID 154092874

IUPAC4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one
SMILESCCN1NCN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C10H12BrN3O/c1-2-14-10(15)13(7-12-14)9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3
InChIKeyYKACWGRAFUOSPQ-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.17
Rot. Bonds2

About 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one

4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one (PubChem CID 154092874) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one
PubChem CID154092874
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one
SMILESCCN1NCN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C10H12BrN3O/c1-2-14-10(15)13(7-12-14)9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3
InChIKeyYKACWGRAFUOSPQ-UHFFFAOYSA-N
XLogP2.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one (CID 154092874) is 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one is CCN1NCN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one?
The InChIKey is YKACWGRAFUOSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-2-14-10(15)13(7-12-14)9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one?
4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one has a molecular weight of 270.13 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-ethyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 154092874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).