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332127-56-7 | 2-[5-(3-Bromo-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-chloro-2-methoxy-phenyl)-acetamide
CAS No: 332127-56-7 Catalog No: AG01EV3U MDL No:
Product Description
Catalog Number:
AG01EV3U
Chemical Name:
2-[5-(3-Bromo-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-chloro-2-methoxy-phenyl)-acetamide
CAS Number:
332127-56-7
Molecular Formula:
C17H14BrClN4O2S
Molecular Weight:
453.7407
IUPAC Name:
2-[[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
InChI:
InChI=1S/C17H14BrClN4O2S/c1-25-14-6-5-12(19)8-13(14)20-15(24)9-26-17-21-16(22-23-17)10-3-2-4-11(18)7-10/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23)
InChI Key:
ONFJJHSWKMJESN-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1NC(=O)CSc1[nH]nc(n1)c1cccc(c1)Br)Cl
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
451.971g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
453.739g/mol
Monoisotopic Mass:
451.971g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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