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332912-93-3 | 2-[4-Allyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2,5-dichloro-phenyl)-acetamide
CAS No: 332912-93-3 Catalog No: AG01EVCX MDL No:
Product Description
Catalog Number:
AG01EVCX
Chemical Name:
2-[4-Allyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2,5-dichloro-phenyl)-acetamide
CAS Number:
332912-93-3
Molecular Formula:
C19H15BrCl2N4OS
Molecular Weight:
498.2236
IUPAC Name:
2-[[5-(2-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
InChI:
InChI=1S/C19H15BrCl2N4OS/c1-2-9-26-18(13-5-3-4-6-14(13)20)24-25-19(26)28-11-17(27)23-16-10-12(21)7-8-15(16)22/h2-8,10H,1,9,11H2,(H,23,27)
InChI Key:
LFCLAHVUGABCNY-UHFFFAOYSA-N
SMILES:
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1c1ccccc1Br
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
495.953g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
498.22g/mol
Monoisotopic Mass:
495.953g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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