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54346-35-9 molecular structure
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8-bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol

ChemBase ID: 50841
Molecular Formular: C6H5BrN4OS
Molecular Mass: 261.0991
Monoisotopic Mass: 259.9367438
SMILES and InChIs

SMILES:
n12c(nc(nc1O)SC)c(cn2)Br
Canonical SMILES:
CSc1nc(O)n2c(n1)c(Br)cn2
InChI:
InChI=1S/C6H5BrN4OS/c1-13-5-9-4-3(7)2-8-11(4)6(12)10-5/h2H,1H3,(H,9,10,12)
InChIKey:
JAUIVPDBUPYGII-UHFFFAOYSA-N

Cite this record

CBID:50841 http://www.chembase.cn/molecule-50841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol
IUPAC Traditional name
8-bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol
Synonyms
8-Bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]-triazin-4-ol
CAS Number
54346-35-9
MDL Number
MFCD12407821
PubChem SID
162055604
PubChem CID
353955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054366 external link Add to cart Please log in.
Data Source Data ID
PubChem 353955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.623151  H Acceptors
H Donor LogD (pH = 5.5) 2.422888 
LogD (pH = 7.4) 2.4226367  Log P 2.4228935 
Molar Refractivity 64.7296 cm3 Polarizability 20.128788 Å3
Polar Surface Area 63.31 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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