Home Other Building Blocks 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(trifluoromethyl)-

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(trifluoromethyl)-

CAS No.:
30682-81-6
Catalog Number:
AG0030SR
Molecular Formula:
C4H4F3N3S
Molecular Weight:
183.1549
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Product Description
Catalog Number:
AG0030SR
Chemical Name:
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(trifluoromethyl)-
CAS Number:
30682-81-6
Molecular Formula:
C4H4F3N3S
Molecular Weight:
183.1549
MDL Number:
MFCD00003095
IUPAC Name:
4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
InChI Key:
HUZASKHMPBJXJP-UHFFFAOYSA-N
SMILES:
FC(c1n[nH]c(=S)n1C)(F)F
EC Number:
250-288-9
Properties
Complexity:
221  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.008g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
183.152g/mol
Monoisotopic Mass:
183.008g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Literature
Title Journal
3-mercapto-1,2,4-triazoles and N-acylated thiosemicarbazides as metallo-β-lactamase inhibitors. Bioorganic & medicinal chemistry letters 20120101
Properties