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332388-15-5 | 2-[5-(2-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-o-tolyl-acetamide
CAS No: 332388-15-5 Catalog No: AG01EVAY MDL No:
Product Description
Catalog Number:
AG01EVAY
Chemical Name:
2-[5-(2-Bromo-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-o-tolyl-acetamide
CAS Number:
332388-15-5
Molecular Formula:
C23H19BrN4OS
Molecular Weight:
479.3922
IUPAC Name:
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
InChI:
InChI=1S/C23H19BrN4OS/c1-16-9-5-8-14-20(16)25-21(29)15-30-23-27-26-22(18-12-6-7-13-19(18)24)28(23)17-10-3-2-4-11-17/h2-14H,15H2,1H3,(H,25,29)
InChI Key:
XPXBCFHASMDWNE-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C)CSc1nnc(n1c1ccccc1)c1ccccc1Br
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
478.046g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
479.396g/mol
Monoisotopic Mass:
478.046g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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