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959755-46-5 molecular structure
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5,8-dibromo-[1,2,4]triazolo[1,5-a]pyrazine

ChemBase ID: 53305
Molecular Formular: C5H2Br2N4
Molecular Mass: 277.90418
Monoisotopic Mass: 275.86462008
SMILES and InChIs

SMILES:
n1cc(n2c(c1Br)ncn2)Br
Canonical SMILES:
Brc1cnc(c2n1ncn2)Br
InChI:
InChI=1S/C5H2Br2N4/c6-3-1-8-4(7)5-9-2-10-11(3)5/h1-2H
InChIKey:
IDWOTLNDEITXRA-UHFFFAOYSA-N

Cite this record

CBID:53305 http://www.chembase.cn/molecule-53305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,8-dibromo-[1,2,4]triazolo[1,5-a]pyrazine
IUPAC Traditional name
5,8-dibromo-[1,2,4]triazolo[1,5-a]pyrazine
Synonyms
5,8-Dibromo-[1,2,4]triazolo[1,5-a]pyrazine
5,8-Dibromo-1,2,4-triazolo[1,5-a]pyrazine
CAS Number
959755-46-5
MDL Number
MFCD11040378
PubChem SID
162058068
PubChem CID
49758022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49758022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3905172  LogD (pH = 7.4) 1.3905175 
Log P 1.3905175  Molar Refractivity 58.4646 cm3
Polarizability 17.847836 Å3 Polar Surface Area 43.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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