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100567-99-5 | 1H-1,2,4-Triazole-1-ethanol, α-(2-bromophenyl)-α-(4-fluorophenyl)-
CAS No: 100567-99-5 Catalog No: AG0002DC MDL No:
Product Description
Catalog Number:
AG0002DC
Chemical Name:
1H-1,2,4-Triazole-1-ethanol, α-(2-bromophenyl)-α-(4-fluorophenyl)-
CAS Number:
100567-99-5
Molecular Formula:
C16H13BrFN3O
Molecular Weight:
362.1963
IUPAC Name:
2-[5-(2-bromophenyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanol
InChI:
InChI=1S/C16H13BrFN3O/c17-14-4-2-1-3-13(14)16-19-15(20-21(16)9-10-22)11-5-7-12(18)8-6-11/h1-8,22H,9-10H2
InChI Key:
PUWHYZOFVFDGPB-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)C(c1ccccc1Br)(Cn1cncn1)O
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.023g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
362.202g/mol
Monoisotopic Mass:
361.023g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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