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Home Other Building Blocks 2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetic acid

2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetic acid

CAS No.:
170746-99-3
Catalog Number:
AG019PFO
Molecular Formula:
C11H11N3O2S
Molecular Weight:
249.2889
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Product Description
Catalog Number:
AG019PFO
Chemical Name:
2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetic acid
CAS Number:
170746-99-3
Molecular Formula:
C11H11N3O2S
Molecular Weight:
249.2889
MDL Number:
MFCD08271835
IUPAC Name:
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid
InChI:
InChI=1S/C11H11N3O2S/c15-10(16)6-9-12-13-11(17)14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H,15,16)
InChI Key:
IWYFNJQFRWABIB-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1nnc(n1Cc1ccccc1)S
Properties
Complexity:
351  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.057g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
249.288g/mol
Monoisotopic Mass:
249.057g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
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