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332910-81-3 | 2-[4-Allyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-trifluoromethyl-phenyl)-acetamide
CAS No: 332910-81-3 Catalog No: AG01EVCI MDL No:
Product Description
Catalog Number:
AG01EVCI
Chemical Name:
2-[4-Allyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-trifluoromethyl-phenyl)-acetamide
CAS Number:
332910-81-3
Molecular Formula:
C20H16BrF3N4OS
Molecular Weight:
497.3314
IUPAC Name:
2-[[5-(2-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
InChI:
InChI=1S/C20H16BrF3N4OS/c1-2-10-28-18(15-8-3-4-9-16(15)21)26-27-19(28)30-12-17(29)25-14-7-5-6-13(11-14)20(22,23)24/h2-9,11H,1,10,12H2,(H,25,29)
InChI Key:
JGPJPCLJRZXUHF-UHFFFAOYSA-N
SMILES:
C=CCn1c(SCC(=O)Nc2cccc(c2)C(F)(F)F)nnc1c1ccccc1Br
Properties
Complexity:
597
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.018g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
497.334g/mol
Monoisotopic Mass:
496.018g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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