3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole

C15H9BrCl2N2O — CID 115565461

IUPAC3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(C(Cl)c3ccccc3)n2)cc1Br
InChIInChI=1S/C15H9BrCl2N2O/c16-11-8-10(6-7-12(11)17)14-19-15(21-20-14)13(18)9-4-2-1-3-5-9/h1-8,13H
InChIKeyXHEMVMDESRVXCY-UHFFFAOYSA-N
MW384.06 g/mol
LogP5.48
Rot. Bonds3

About 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole

3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole (PubChem CID 115565461) has the molecular formula C15H9BrCl2N2O and a molecular weight of 384.06 g/mol. Its IUPAC name is 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
PubChem CID115565461
Molecular FormulaC15H9BrCl2N2O
Molecular Weight384.06 g/mol
Exact Mass381.93
IUPAC Name3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(C(Cl)c3ccccc3)n2)cc1Br
InChIInChI=1S/C15H9BrCl2N2O/c16-11-8-10(6-7-12(11)17)14-19-15(21-20-14)13(18)9-4-2-1-3-5-9/h1-8,13H
InChIKeyXHEMVMDESRVXCY-UHFFFAOYSA-N
XLogP5.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.06
LogP ≤ 55.48
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

(1S)-2-amino-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107837210
(1R)-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904277
5-[chloro(phenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627761
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115565639
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
3-(3-bromo-4-chlorophenyl)-5-ethenyl-1,2,4-oxadiazole
CID 115565464
3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 107916206
5-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706897
5-(3,4-dichlorophenyl)-3-phenyl-1,2,4-oxadiazole
CID 704271
3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884702

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole (CID 115565461) is 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole is Clc1ccc(-c2noc(C(Cl)c3ccccc3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is XHEMVMDESRVXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2N2O/c16-11-8-10(6-7-12(11)17)14-19-15(21-20-14)13(18)9-4-2-1-3-5-9/h1-8,13H.
What are the key properties of 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole?
3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 384.06 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 115565461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).