5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole

C13H14BrClN2O2 — CID 112742049

IUPAC5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cc(Br)ccc2OC)n1
InChIInChI=1S/C13H14BrClN2O2/c1-3-4-10(15)12-16-13(19-17-12)9-7-8(14)5-6-11(9)18-2/h5-7,10H,3-4H2,1-2H3
InChIKeyLCPHLTYJRYMUOT-UHFFFAOYSA-N
MW345.62 g/mol
LogP4.59
Rot. Bonds5

About 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole

5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole (PubChem CID 112742049) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
PubChem CID112742049
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cc(Br)ccc2OC)n1
InChIInChI=1S/C13H14BrClN2O2/c1-3-4-10(15)12-16-13(19-17-12)9-7-8(14)5-6-11(9)18-2/h5-7,10H,3-4H2,1-2H3
InChIKeyLCPHLTYJRYMUOT-UHFFFAOYSA-N
XLogP4.59
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 103095783
5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103095915
1-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325221
3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 103095850
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 113296181
1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 104704260
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325629
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 104704277
3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole
CID 103095464
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325634
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole (CID 112742049) is 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2cc(Br)ccc2OC)n1.
What is the InChIKey of 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The InChIKey is LCPHLTYJRYMUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-3-4-10(15)12-16-13(19-17-12)9-7-8(14)5-6-11(9)18-2/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole has a molecular weight of 345.62 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112742049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).