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332388-16-6 | 2-[5-(2-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-chloro-phenyl)-acetamide
CAS No: 332388-16-6 Catalog No: AG01EVAZ MDL No:
Product Description
Catalog Number:
AG01EVAZ
Chemical Name:
2-[5-(2-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-chloro-phenyl)-acetamide
CAS Number:
332388-16-6
Molecular Formula:
C22H16BrClN4OS
Molecular Weight:
499.8106
IUPAC Name:
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
InChI:
InChI=1S/C22H16BrClN4OS/c23-19-9-5-4-8-18(19)21-26-27-22(28(21)17-6-2-1-3-7-17)30-14-20(29)25-16-12-10-15(24)11-13-16/h1-13H,14H2,(H,25,29)
InChI Key:
QATIMEHDRGOYPA-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)Cl)CSc1nnc(n1c1ccccc1)c1ccccc1Br
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
497.992g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
499.811g/mol
Monoisotopic Mass:
497.992g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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