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1198475-31-8 molecular structure
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6,8-dibromo-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine

ChemBase ID: 50826
Molecular Formular: C6H4Br2N4
Molecular Mass: 291.93076
Monoisotopic Mass: 289.88027015
SMILES and InChIs

SMILES:
c12n(nc(n1)C)cc(nc2Br)Br
Canonical SMILES:
Brc1cn2nc(nc2c(n1)Br)C
InChI:
InChI=1S/C6H4Br2N4/c1-3-9-6-5(8)10-4(7)2-12(6)11-3/h2H,1H3
InChIKey:
RRSNBXYGYCPJBV-UHFFFAOYSA-N

Cite this record

CBID:50826 http://www.chembase.cn/molecule-50826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,8-dibromo-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine
IUPAC Traditional name
6,8-dibromo-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine
Synonyms
6,8-Dibromo-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine
6,8-Dibromo-2-methyl[1,2,4]triazolo[1,5-a]pyrazine
CAS Number
1198475-31-8
MDL Number
MFCD12406131
PubChem SID
162055589
PubChem CID
45588466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7423878  LogD (pH = 7.4) 2.7423897 
Log P 2.7423897  Molar Refractivity 64.1492 cm3
Polarizability 19.542225 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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