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332872-86-3 | N-(2-Bromo-phenyl)-2-(5-cyclohexyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS No: 332872-86-3 Catalog No: AG01F3GN MDL No:
Product Description
Catalog Number:
AG01F3GN
Chemical Name:
N-(2-Bromo-phenyl)-2-(5-cyclohexyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS Number:
332872-86-3
Molecular Formula:
C22H23BrN4OS
Molecular Weight:
471.4132
IUPAC Name:
N-(2-bromophenyl)-2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C22H23BrN4OS/c23-18-13-7-8-14-19(18)24-20(28)15-29-22-26-25-21(16-9-3-1-4-10-16)27(22)17-11-5-2-6-12-17/h2,5-8,11-14,16H,1,3-4,9-10,15H2,(H,24,28)
InChI Key:
XRUBZBWNELIABY-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1Br)CSc1nnc(n1c1ccccc1)C1CCCCC1
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
470.078g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
471.417g/mol
Monoisotopic Mass:
470.078g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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