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Home Other Building Blocks 4-(1H-1,2,4-Triazol-1-yl)benzoic acid

4-(1H-1,2,4-Triazol-1-yl)benzoic acid

CAS No.:
162848-16-0
Catalog Number:
AG001THA
Molecular Formula:
C9H7N3O2
Molecular Weight:
189.1708
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$88
- +
5g
98%
In Stock USA
United States
$275
- +
25g
98%
In Stock USA
United States
$863
- +
Product Description
Catalog Number:
AG001THA
Chemical Name:
4-(1H-1,2,4-Triazol-1-yl)benzoic acid
CAS Number:
162848-16-0
Molecular Formula:
C9H7N3O2
Molecular Weight:
189.1708
MDL Number:
MFCD02682060
IUPAC Name:
4-(1,2,4-triazol-1-yl)benzoic acid
InChI:
InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14)
InChI Key:
FOMQQGKCPYKKHQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)n1ncnc1
Properties
Complexity:
214  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.054g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
189.174g/mol
Monoisotopic Mass:
189.054g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
68A^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