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332912-94-4 | 2-[4-Allyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-chloro-2-methyl-phenyl)-acetamide
CAS No: 332912-94-4 Catalog No: AG01EVCY MDL No:
Product Description
Catalog Number:
AG01EVCY
Chemical Name:
2-[4-Allyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-chloro-2-methyl-phenyl)-acetamide
CAS Number:
332912-94-4
Molecular Formula:
C20H18BrClN4OS
Molecular Weight:
477.8051
IUPAC Name:
2-[[5-(2-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
InChI:
InChI=1S/C20H18BrClN4OS/c1-3-11-26-19(14-7-4-5-8-15(14)21)24-25-20(26)28-12-18(27)23-17-10-6-9-16(22)13(17)2/h3-10H,1,11-12H2,2H3,(H,23,27)
InChI Key:
HUMAEJMMUDITJZ-UHFFFAOYSA-N
SMILES:
C=CCn1c(SCC(=O)Nc2cccc(c2C)Cl)nnc1c1ccccc1Br
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
476.007g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
477.805g/mol
Monoisotopic Mass:
476.007g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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