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

C11H11BrClN3O — CID 103095915

IUPAC5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cncc(Br)c2)n1
InChIInChI=1S/C11H11BrClN3O/c1-2-3-9(13)10-15-11(17-16-10)7-4-8(12)6-14-5-7/h4-6,9H,2-3H2,1H3
InChIKeyKULOTMBITGZODX-UHFFFAOYSA-N
MW316.59 g/mol
LogP3.97
Rot. Bonds4

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

5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole (PubChem CID 103095915) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
PubChem CID103095915
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cncc(Br)c2)n1
InChIInChI=1S/C11H11BrClN3O/c1-2-3-9(13)10-15-11(17-16-10)7-4-8(12)6-14-5-7/h4-6,9H,2-3H2,1H3
InChIKeyKULOTMBITGZODX-UHFFFAOYSA-N
XLogP3.97
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
1-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634479
5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 112742049
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095623
3-(1-chlorobutyl)-5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096002
3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 103095850
3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 103119661
5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103096007
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
5-(4-bromo-2,6-difluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095497
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 107992698

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole (CID 103095915) is 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2cncc(Br)c2)n1.
What is the InChIKey of 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The InChIKey is KULOTMBITGZODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-2-3-9(13)10-15-11(17-16-10)7-4-8(12)6-14-5-7/h4-6,9H,2-3H2,1H3.
What are the key properties of 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole has a molecular weight of 316.59 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).