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1000574-42-4 | 5-Benzoyl-2-(4-bromophenyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
CAS No: 1000574-42-4 Catalog No: AG01F63Q MDL No:
Product Description
Catalog Number:
AG01F63Q
Chemical Name:
5-Benzoyl-2-(4-bromophenyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
CAS Number:
1000574-42-4
Molecular Formula:
C15H10BrN3O2
Molecular Weight:
344.1628
IUPAC Name:
5-benzoyl-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
InChI:
InChI=1S/C15H10BrN3O2/c16-11-6-8-12(9-7-11)19-15(21)17-14(18-19)13(20)10-4-2-1-3-5-10/h1-9H,(H,17,18,21)
InChI Key:
FJZCNJFGOARBRE-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)n1nc([nH]c1=O)C(=O)c1ccccc1
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.996g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
344.168g/mol
Monoisotopic Mass:
342.996g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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