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1033201-86-3 molecular structure
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5-benzyl-3-(2-bromophenyl)-1,2,4-oxadiazole

ChemBase ID: 291275
Molecular Formular: C15H11BrN2O
Molecular Mass: 315.16464
Monoisotopic Mass: 314.00547498
SMILES and InChIs

SMILES:
Brc1ccccc1c1noc(Cc2ccccc2)n1
Canonical SMILES:
Brc1ccccc1c1noc(n1)Cc1ccccc1
InChI:
InChI=1S/C15H11BrN2O/c16-13-9-5-4-8-12(13)15-17-14(19-18-15)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey:
LPXBFTYWZLFFBZ-UHFFFAOYSA-N

Cite this record

CBID:291275 http://www.chembase.cn/molecule-291275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-benzyl-3-(2-bromophenyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-benzyl-3-(2-bromophenyl)-1,2,4-oxadiazole
Synonyms
5-Benzyl-3-(2-bromophenyl)-1,2,4-oxadiazole
CAS Number
1033201-86-3
MDL Number
MFCD10699653
PubChem SID
180676806
PubChem CID
46738848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231060 Please log in.
Data Source Data ID
PubChem 46738848 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.934842  LogD (pH = 7.4) 4.934842 
Log P 4.934842  Molar Refractivity 88.8706 cm3
Polarizability 29.781874 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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