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Home Other Building Blocks 3-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]propanoic acid

3-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]propanoic acid

CAS No.:
854137-70-5
Catalog Number:
AG019ODE
Molecular Formula:
C9H9N3O2S2
Molecular Weight:
255.3167
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Product Description
Catalog Number:
AG019ODE
Chemical Name:
3-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]propanoic acid
CAS Number:
854137-70-5
Molecular Formula:
C9H9N3O2S2
Molecular Weight:
255.3167
MDL Number:
MFCD07312772
IUPAC Name:
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoic acid
InChI:
InChI=1S/C9H9N3O2S2/c13-7(14)3-4-12-8(10-11-9(12)15)6-2-1-5-16-6/h1-2,5H,3-4H2,(H,11,15)(H,13,14)
InChI Key:
LDVAKKHSVPWPLE-UHFFFAOYSA-N
SMILES:
OC(=O)CCn1c(S)nnc1c1cccs1
Properties
Complexity:
346  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.014g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
255.31g/mol
Monoisotopic Mass:
255.014g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
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