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500112-74-3 molecular structure
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5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol

ChemBase ID: 118890
Molecular Formular: C11H9N3S2
Molecular Mass: 247.33926
Monoisotopic Mass: 247.0237893
SMILES and InChIs

SMILES:
n12c(nnc1S)scc2c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1csc2n1c(S)nn2
InChI:
InChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)9-6-16-11-13-12-10(15)14(9)11/h2-6H,1H3,(H,12,15)
InChIKey:
LNDYWRMGFKFDTC-UHFFFAOYSA-N

Cite this record

CBID:118890 http://www.chembase.cn/molecule-118890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol
IUPAC Traditional name
5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol
Synonyms
5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol
5-(4-Methylphenyl)thiazolo[2,3-c]-1,2,4-triazole-3-thiol
CAS Number
500112-74-3
MDL Number
MFCD06254379
PubChem SID
162102866
PubChem CID
2383729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2383729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6813726  H Acceptors
H Donor LogD (pH = 5.5) 2.6881597 
LogD (pH = 7.4) 2.5165935  Log P 2.6909041 
Molar Refractivity 81.2666 cm3 Polarizability 26.873726 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
194-195°C expand Show data source
Partition Coefficient
3.638 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 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
95+% expand Show data source
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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