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332934-91-5 | 2-[5-(2-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CAS No: 332934-91-5 Catalog No: AG01EVDP MDL No:
Product Description
Catalog Number:
AG01EVDP
Chemical Name:
2-[5-(2-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CAS Number:
332934-91-5
Molecular Formula:
C23H19BrN4O2S
Molecular Weight:
495.3916
IUPAC Name:
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
InChI:
InChI=1S/C23H19BrN4O2S/c1-30-20-14-8-7-13-19(20)25-21(29)15-31-23-27-26-22(17-11-5-6-12-18(17)24)28(23)16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,25,29)
InChI Key:
XWKMOMIKPCLSHJ-UHFFFAOYSA-N
SMILES:
COc1ccccc1NC(=O)CSc1nnc(n1c1ccccc1)c1ccccc1Br
Properties
Complexity:
580
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.041g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
495.395g/mol
Monoisotopic Mass:
494.041g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
94.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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