3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole

C12H12Cl2N2O — CID 103095861

IUPAC3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H12Cl2N2O/c1-2-4-10(14)11-15-12(17-16-11)8-5-3-6-9(13)7-8/h3,5-7,10H,2,4H2,1H3
InChIKeySZXFPOOPPHMUOT-UHFFFAOYSA-N
MW271.15 g/mol
LogP4.47
Rot. Bonds4

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

3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 103095861) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
PubChem CID103095861
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H12Cl2N2O/c1-2-4-10(14)11-15-12(17-16-11)8-5-3-6-9(13)7-8/h3,5-7,10H,2,4H2,1H3
InChIKeySZXFPOOPPHMUOT-UHFFFAOYSA-N
XLogP4.47
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103095915
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
5-(3-chlorophenyl)-3-(1-diethoxyphosphorylethyl)-1,2,4-oxadiazole
CID 87119644
5-(3-chlorophenyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 17370674
5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103096007
3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 103095783
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325011
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
CID 87258111
5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095689
3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 103119661
5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 112742049
3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 103095850

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole (CID 103095861) is 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is SZXFPOOPPHMUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-2-4-10(14)11-15-12(17-16-11)8-5-3-6-9(13)7-8/h3,5-7,10H,2,4H2,1H3.
What are the key properties of 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 271.15 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).