Home Other Building Blocks 3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

CAS No.:
1339242-86-2
Catalog Number:
AG01BJJV
Molecular Formula:
C9H7N3O3
Molecular Weight:
205.1702
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Product Description
Catalog Number:
AG01BJJV
Chemical Name:
3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid
CAS Number:
1339242-86-2
Molecular Formula:
C9H7N3O3
Molecular Weight:
205.1702
MDL Number:
MFCD17251883
IUPAC Name:
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoic acid
InChI:
InChI=1S/C9H7N3O3/c13-8(14)6-3-1-2-5(4-6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)
InChI Key:
VMPNECGGXVTSGE-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)c1n[nH]c(=O)[nH]1
Properties
Complexity:
327  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.049g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
205.173g/mol
Monoisotopic Mass:
205.049g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
90.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4  
Properties