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

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

CAS No.:
90535-72-1
Catalog Number:
AG006COS
Molecular Formula:
C9H10N4S2
Molecular Weight:
238.3325
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Product Description
Catalog Number:
AG006COS
Chemical Name:
4-amino-5-(benzylthio)-4H-1,2,4-triazole-3-thiol
CAS Number:
90535-72-1
Molecular Formula:
C9H10N4S2
Molecular Weight:
238.3325
MDL Number:
MFCD06362482
IUPAC Name:
4-amino-3-benzylsulfanyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C9H10N4S2/c10-13-8(14)11-12-9(13)15-6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,14)
InChI Key:
VPHOMTOFHSOLHW-UHFFFAOYSA-N
SMILES:
Nn1c(SCc2ccccc2)n[nH]c1=S
Properties
Complexity:
273  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.035g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
238.327g/mol
Monoisotopic Mass:
238.035g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
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