5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole

C12H12Cl2N2O — CID 103095689

IUPAC5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C12H12Cl2N2O/c1-3-9(13)11-15-12(17-16-11)8-5-4-7(2)10(14)6-8/h4-6,9H,3H2,1-2H3
InChIKeyZGADNHDNOZABGJ-UHFFFAOYSA-N
MW271.15 g/mol
LogP4.39
Rot. Bonds3

About 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole

5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole (PubChem CID 103095689) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
PubChem CID103095689
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C12H12Cl2N2O/c1-3-9(13)11-15-12(17-16-11)8-5-4-7(2)10(14)6-8/h4-6,9H,3H2,1-2H3
InChIKeyZGADNHDNOZABGJ-UHFFFAOYSA-N
XLogP4.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 54.39
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

1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 63195096
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
3-(1-chloropropyl)-5-(5-methylfuran-3-yl)-1,2,4-oxadiazole
CID 103095423
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 55161983
3-(1-chloropropyl)-5-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazole
CID 103095464
3-(1-chloropropyl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 103095565
5-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 931247
3-(1-chloropropyl)-5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
CID 103095483
4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 63195043
5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095623
2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116703123
3-(1-chloropropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 103095388

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole (CID 103095689) is 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole is CCC(Cl)c1noc(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole?
The InChIKey is ZGADNHDNOZABGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-3-9(13)11-15-12(17-16-11)8-5-4-7(2)10(14)6-8/h4-6,9H,3H2,1-2H3.
What are the key properties of 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole?
5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole has a molecular weight of 271.15 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).