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54346-19-9 molecular structure
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4-chloro-2-(methylsulfanyl)pyrrolo[2,1-f][1,2,4]triazine

ChemBase ID: 63839
Molecular Formular: C7H6ClN3S
Molecular Mass: 199.66064
Monoisotopic Mass: 198.99709589
SMILES and InChIs

SMILES:
n1c(nc(c2n1ccc2)Cl)SC
Canonical SMILES:
CSc1nc(Cl)c2n(n1)ccc2
InChI:
InChI=1S/C7H6ClN3S/c1-12-7-9-6(8)5-3-2-4-11(5)10-7/h2-4H,1H3
InChIKey:
LLXWRYLNACYLMU-UHFFFAOYSA-N

Cite this record

CBID:63839 http://www.chembase.cn/molecule-63839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(methylsulfanyl)pyrrolo[2,1-f][1,2,4]triazine
IUPAC Traditional name
4-chloro-2-(methylsulfanyl)pyrrolo[2,1-f][1,2,4]triazine
Synonyms
4-Chloro-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazine
CAS Number
54346-19-9
MDL Number
MFCD08275129
PubChem SID
162029578
PubChem CID
37818384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069164 external link Add to cart Please log in.
Data Source Data ID
PubChem 37818384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9285502  LogD (pH = 7.4) 2.9285698 
Log P 2.92857  Molar Refractivity 63.3701 cm3
Polarizability 19.953869 Å3 Polar Surface Area 30.19 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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