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339105-87-2,MFCD01568455
Catalog No.:AA003IOM
339105-87-2 | 3-((3-Methylbenzyl)sulfonyl)-1H-1,2,4-triazole
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250mg
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Technical Information
Catalog Number:
AA003IOM
Chemical Name:
3-((3-Methylbenzyl)sulfonyl)-1H-1,2,4-triazole
CAS Number:
339105-87-2
Molecular Formula:
C10H11N3O2S
Molecular Weight:
237.2782
MDL Number:
MFCD01568455
IUPAC Name:
5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
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)
InChI Key:
OKDRHZLDFMZHOG-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)CS(=O)(=O)c1n[nH]cn1
Properties
Computed Properties
 
Complexity:
325  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.057g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
237.277g/mol
Monoisotopic Mass:
237.057g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
84.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  

Synonyms
 
339105-87-2 
3-((3-Methylbenzyl)sulfonyl)-1H-1,2,4-triazole 
CTK4H1451 
DTXSID70352801 
HMS1365G19 
ZINC5730701 
MFCD01568455 
AKOS002357320 
8N-368S 
MCULE-3767917545 
KS-000020L4 
ACM339105872 
3-[(3-Methylbenzyl)sulfonyl]-1H-1,2,4-triazole 
RT-008906 
ST50327324 
3-Methyl-Benzyl 1H-1,2,4-Triazol-3-Yl Sulfone 
5-[(3-Methylphenyl)methanesulfonyl]-1H-1,2,4-triazole 
5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole 
I14-106826 
1H-1,2,4-Triazole,5-[[(3-methylphenyl)methyl]sulfonyl]- 
3-{[(3-methylphenyl)methyl]sulfonyl}-1H-1,2,4-triazole 
CID735525 
ZINC00151905 
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfone 
3-[(3-methylphenyl)methanesulfonyl]-1H-1,2,4-triazole 
AC1LEG3B 
AC1Q2IPC 
ACMC-1ACO7 
Bionet2_000503 
SCHEMBL14027280 
Literature
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