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Home Aminos 4-amino-5-(4-fluorophenoxymethyl)-4H-1,2,4-triazole-3-thiol

4-amino-5-(4-fluorophenoxymethyl)-4H-1,2,4-triazole-3-thiol

CAS No.:
634157-05-4
Catalog Number:
AG019OT6
Molecular Formula:
C9H9FN4OS
Molecular Weight:
240.2574
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Product Description
Catalog Number:
AG019OT6
Chemical Name:
4-amino-5-(4-fluorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
634157-05-4
Molecular Formula:
C9H9FN4OS
Molecular Weight:
240.2574
MDL Number:
MFCD03070533
IUPAC Name:
4-amino-3-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C9H9FN4OS/c10-6-1-3-7(4-2-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)
InChI Key:
AESMUDCEWIPGBC-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)OCc1nnc(n1N)S
Properties
Complexity:
304  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.048g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
240.256g/mol
Monoisotopic Mass:
240.048g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  
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