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332910-76-6 | 2-[4-Allyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-chloro-phenyl)-acetamide
CAS No: 332910-76-6 Catalog No: AG01EVCG MDL No:
Product Description
Catalog Number:
AG01EVCG
Chemical Name:
2-[4-Allyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-chloro-phenyl)-acetamide
CAS Number:
332910-76-6
Molecular Formula:
C19H16BrClN4OS
Molecular Weight:
463.7785
IUPAC Name:
2-[[5-(2-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
InChI:
InChI=1S/C19H16BrClN4OS/c1-2-11-25-18(15-5-3-4-6-16(15)20)23-24-19(25)27-12-17(26)22-14-9-7-13(21)8-10-14/h2-10H,1,11-12H2,(H,22,26)
InChI Key:
VIJGFHQUOAKCNJ-UHFFFAOYSA-N
SMILES:
C=CCn1c(SCC(=O)Nc2ccc(cc2)Cl)nnc1c1ccccc1Br
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
461.992g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
463.778g/mol
Monoisotopic Mass:
461.992g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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