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935547-73-2 molecular structure
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6-bromo-[1,2,4]triazolo[1,5-a]pyrazine

ChemBase ID: 67925
Molecular Formular: C5H3BrN4
Molecular Mass: 199.00812
Monoisotopic Mass: 197.95410812
SMILES and InChIs

SMILES:
c12cnc(cn1ncn2)Br
Canonical SMILES:
Brc1ncc2n(c1)ncn2
InChI:
InChI=1S/C5H3BrN4/c6-4-2-10-5(1-7-4)8-3-9-10/h1-3H
InChIKey:
NSBUNHOQZFWJHM-UHFFFAOYSA-N

Cite this record

CBID:67925 http://www.chembase.cn/molecule-67925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-[1,2,4]triazolo[1,5-a]pyrazine
IUPAC Traditional name
6-bromo-[1,2,4]triazolo[1,5-a]pyrazine
Synonyms
6-Bromo[1,2,4]triazolo[1,5-a]pyrazine
CAS Number
935547-73-2
1233026-51-1
MDL Number
MFCD12923113
PubChem SID
162033660
PubChem CID
52982869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52982869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9214084  LogD (pH = 7.4) 0.9214093 
Log P 0.9214093  Molar Refractivity 51.0598 cm3
Polarizability 14.613361 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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