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35359-27-4 molecular structure
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4-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol

ChemBase ID: 297146
Molecular Formular: C11H9N3S
Molecular Mass: 215.27426
Monoisotopic Mass: 215.0517183
SMILES and InChIs

SMILES:
Cc1cc2ccccc2n2c1nnc2S
Canonical SMILES:
Cc1cc2ccccc2n2c1nnc2S
InChI:
InChI=1S/C11H9N3S/c1-7-6-8-4-2-3-5-9(8)14-10(7)12-13-11(14)15/h2-6H,1H3,(H,13,15)
InChIKey:
QLLRNRNVIDUGEO-UHFFFAOYSA-N

Cite this record

CBID:297146 http://www.chembase.cn/molecule-297146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
IUPAC Traditional name
4-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
Synonyms
4-Methyl-1,2,4-triazolo[4,3-a]quinoline-1-thiol
CAS Number
35359-27-4
MDL Number
MFCD06409316
PubChem SID
180682677
PubChem CID
19837109

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 19837109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9601107  H Acceptors
H Donor LogD (pH = 5.5) 2.107362 
LogD (pH = 7.4) 2.007682  Log P 2.1088543 
Molar Refractivity 65.0046 cm3 Polarizability 24.758896 Å3
Polar Surface Area 30.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>250°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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