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Home Other Building Blocks 5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol

5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol

CAS No.:
748778-13-4
Catalog Number:
AG019HH8
Molecular Formula:
C15H21N3OS
Molecular Weight:
291.4117
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Product Description
Catalog Number:
AG019HH8
Chemical Name:
5-(4-ethylphenoxymethyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
748778-13-4
Molecular Formula:
C15H21N3OS
Molecular Weight:
291.4117
MDL Number:
MFCD03653125
IUPAC Name:
3-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C15H21N3OS/c1-4-12-5-7-13(8-6-12)19-10-14-16-17-15(20)18(14)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)
InChI Key:
KTYIGDIYNKIKJQ-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1)OCc1nnc(n1CC(C)C)S
Properties
Complexity:
362  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.141g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
291.413g/mol
Monoisotopic Mass:
291.141g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
69A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties