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339105-87-2 molecular structure
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3-[(3-methylphenyl)methanesulfonyl]-1H-1,2,4-triazole

ChemBase ID: 297535
Molecular Formular: C10H11N3O2S
Molecular Mass: 237.27824
Monoisotopic Mass: 237.05719761
SMILES and InChIs

SMILES:
Cc1cccc(c1)CS(=O)(=O)c1nc[nH]n1
Canonical SMILES:
Cc1cccc(c1)CS(=O)(=O)c1n[nH]cn1
InChI:
InChI=1S/C10H11N3O2S/c1-8-3-2-4-9(5-8)6-16(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey:
OKDRHZLDFMZHOG-UHFFFAOYSA-N

Cite this record

CBID:297535 http://www.chembase.cn/molecule-297535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-methylphenyl)methanesulfonyl]-1H-1,2,4-triazole
IUPAC Traditional name
3-[(3-methylphenyl)methanesulfonyl]-1H-1,2,4-triazole
Synonyms
3-[(3-Methylbenzyl)sulfonyl]-1H-1,2,4-triazole
3-[(3-甲基苄基)磺酰基]-1H-1,2,4-三唑
CAS Number
339105-87-2
MDL Number
MFCD01568455
PubChem SID
180683066
PubChem CID
735525

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 735525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.830677  H Acceptors
H Donor LogD (pH = 5.5) 1.480678 
LogD (pH = 7.4) 0.8586746  Log P 1.5000885 
Molar Refractivity 62.4399 cm3 Polarizability 23.65055 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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