3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole

C13H17ClN2O2 — CID 103095840

IUPAC3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2c(C)oc(C)c2C)n1
InChIInChI=1S/C13H17ClN2O2/c1-5-6-10(14)12-15-13(18-16-12)11-7(2)8(3)17-9(11)4/h10H,5-6H2,1-4H3
InChIKeyQFYNOSKVEVFMBM-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.33
Rot. Bonds4

About 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole (PubChem CID 103095840) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
PubChem CID103095840
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2c(C)oc(C)c2C)n1
InChIInChI=1S/C13H17ClN2O2/c1-5-6-10(14)12-15-13(18-16-12)11-7(2)8(3)17-9(11)4/h10H,5-6H2,1-4H3
InChIKeyQFYNOSKVEVFMBM-UHFFFAOYSA-N
XLogP4.33
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.33
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-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 103095850
3-(1-chlorobutyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096084
3-(1-chlorobutyl)-5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096002
3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 103119661
3-iodo-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 112572451
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103095915
3-(1-chloropropyl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 103095565
3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole
CID 103095933
5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103096007
5-(4-bromo-2,6-difluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095497
3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 103095783

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole (CID 103095840) is 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2c(C)oc(C)c2C)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole?
The InChIKey is QFYNOSKVEVFMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-5-6-10(14)12-15-13(18-16-12)11-7(2)8(3)17-9(11)4/h10H,5-6H2,1-4H3.
What are the key properties of 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole has a molecular weight of 268.74 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).