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332934-92-6 | 2-[5-(2-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-trifluoromethyl-phenyl)-acetamide
CAS No: 332934-92-6 Catalog No: AG01EVDQ MDL No:
Product Description
Catalog Number:
AG01EVDQ
Chemical Name:
2-[5-(2-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-trifluoromethyl-phenyl)-acetamide
CAS Number:
332934-92-6
Molecular Formula:
C23H16BrF3N4OS
Molecular Weight:
533.3635
IUPAC Name:
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
InChI:
InChI=1S/C23H16BrF3N4OS/c24-18-12-6-4-10-16(18)21-29-30-22(31(21)15-8-2-1-3-9-15)33-14-20(32)28-19-13-7-5-11-17(19)23(25,26)27/h1-13H,14H2,(H,28,32)
InChI Key:
URCGMVSCHAVZSF-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C(F)(F)F)CSc1nnc(n1c1ccccc1)c1ccccc1Br
Properties
Complexity:
652
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.018g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
533.367g/mol
Monoisotopic Mass:
532.018g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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