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Home Other Building Blocks 1-BENZYL-1,2,3-TRIAZOLE-4,5-DICARBOXYLIC ACID

1-BENZYL-1,2,3-TRIAZOLE-4,5-DICARBOXYLIC ACID

CAS No.:
73953-89-6
Catalog Number:
AG003DZ8
Molecular Formula:
C11H9N3O4
Molecular Weight:
247.2069
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Product Description
Catalog Number:
AG003DZ8
Chemical Name:
1-BENZYL-1,2,3-TRIAZOLE-4,5-DICARBOXYLIC ACID
CAS Number:
73953-89-6
Molecular Formula:
C11H9N3O4
Molecular Weight:
247.2069
MDL Number:
MFCD00043512
IUPAC Name:
1-benzyltriazole-4,5-dicarboxylic acid
InChI:
InChI=1S/C11H9N3O4/c15-10(16)8-9(11(17)18)14(13-12-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
InChI Key:
IYYBUXUZYWGZGB-UHFFFAOYSA-N
SMILES:
OC(=O)c1n(nnc1C(=O)O)Cc1ccccc1
Properties
Complexity:
330  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.059g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
247.21g/mol
Monoisotopic Mass:
247.059g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
105A^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