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82767-64-4 molecular structure
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3-bromo-5-cyclopropyl-1H-1,2,4-triazole

ChemBase ID: 60380
Molecular Formular: C5H6BrN3
Molecular Mass: 188.02524
Monoisotopic Mass: 186.97450921
SMILES and InChIs

SMILES:
n1c([nH]nc1Br)C1CC1
Canonical SMILES:
Brc1nc([nH]n1)C1CC1
InChI:
InChI=1S/C5H6BrN3/c6-5-7-4(8-9-5)3-1-2-3/h3H,1-2H2,(H,7,8,9)
InChIKey:
CWTBMXDHWRHCQT-UHFFFAOYSA-N

Cite this record

CBID:60380 http://www.chembase.cn/molecule-60380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-cyclopropyl-1H-1,2,4-triazole
5-bromo-3-cyclopropyl-1H-1,2,4-triazole
IUPAC Traditional name
3-bromo-5-cyclopropyl-1H-1,2,4-triazole
3-bromo-5-cyclopropyl-2H-1,2,4-triazole
Synonyms
3-Bromo-5-cyclopropyl-1H-1,2,4-triazole
5-bromo-3-cyclopropyl-1H-1,2,4-triazole
CAS Number
82767-64-4
MDL Number
MFCD19103366
PubChem SID
162026121
PubChem CID
45791233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.363793  H Acceptors
H Donor LogD (pH = 5.5) 2.0148094 
LogD (pH = 7.4) 1.8509889  Log P 2.017391 
Molar Refractivity 38.5679 cm3 Polarizability 14.092649 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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