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54230-59-0 molecular structure
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1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole

ChemBase ID: 138959
Molecular Formular: C11H13N3O2S
Molecular Mass: 251.30482
Monoisotopic Mass: 251.07284767
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)S(=O)(=O)n1cncn1)C
Canonical SMILES:
Cc1cc(C)cc(c1S(=O)(=O)n1ncnc1)C
InChI:
InChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3
InChIKey:
XNKYPZJMRHXJJQ-UHFFFAOYSA-N

Cite this record

CBID:138959 http://www.chembase.cn/molecule-138959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole
IUPAC Traditional name
1-(2,4,6-trimethylbenzenesulfonyl)-1,2,4-triazole
Synonyms
MST
1-(2-Mesitylenesulfonyl)-1H-1,2,4-triazole
1-(Mesitylsulfonyl)-1H-1,2,4-triazole
1-三甲基苯磺酰基-1,2,4-三唑
1-三甲基苯磺酰基-1H-1,2,4-三唑
CAS Number
54230-59-0
EC Number
259-034-1
MDL Number
MFCD00003097
Beilstein Number
618223
PubChem SID
162233210
PubChem CID
521491

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0605483  LogD (pH = 7.4) 2.0605483 
Log P 2.0605483  Molar Refractivity 67.0634 cm3
Polarizability 25.304943 Å3 Polar Surface Area 64.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133-135 °C expand Show data source
133-135°C expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (N) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C11H13N3O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 63938 external link
Other Notes
Coupling reagent for nucleotides1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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