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1000577-49-0 | 5-(4-Bromophenyl)-2-(2-chloro-6-fluoro-4-trifluoromethylphenyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
CAS No: 1000577-49-0 Catalog No: AG01F2R1 MDL No:
Product Description
Catalog Number:
AG01F2R1
Chemical Name:
5-(4-Bromophenyl)-2-(2-chloro-6-fluoro-4-trifluoromethylphenyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
CAS Number:
1000577-49-0
Molecular Formula:
C15H7BrClF4N3O
Molecular Weight:
436.5862
IUPAC Name:
5-(4-bromophenyl)-2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
InChI:
InChI=1S/C15H7BrClF4N3O/c16-9-3-1-7(2-4-9)13-22-14(25)24(23-13)12-10(17)5-8(6-11(12)18)15(19,20)21/h1-6H,(H,22,23,25)
InChI Key:
QBLKHVLDLJCQJG-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1[nH]c(=O)n(n1)c1c(F)cc(cc1Cl)C(F)(F)F
Properties
Complexity:
553
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.94g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
436.589g/mol
Monoisotopic Mass:
434.94g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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