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338425-25-5 | N-(4-Bromo-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS No: 338425-25-5 Catalog No: AG01F3BB MDL No:
Product Description
Catalog Number:
AG01F3BB
Chemical Name:
N-(4-Bromo-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS Number:
338425-25-5
Molecular Formula:
C21H16BrN5OS
Molecular Weight:
466.3536
IUPAC Name:
N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C21H16BrN5OS/c22-16-6-8-17(9-7-16)24-19(28)14-29-21-26-25-20(15-10-12-23-13-11-15)27(21)18-4-2-1-3-5-18/h1-13H,14H2,(H,24,28)
InChI Key:
BHJXQFGYWQHMGO-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)Br)CSc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
521
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
465.026g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
466.357g/mol
Monoisotopic Mass:
465.026g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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