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443740-40-7 | 3-(2-Bromo-phenyl)-5-(4-chloro-benzylsulfanyl)-4-phenyl-4H-[1,2,4]triazole
CAS No: 443740-40-7 Catalog No: AG01EVZA MDL No:
Product Description
Catalog Number:
AG01EVZA
Chemical Name:
3-(2-Bromo-phenyl)-5-(4-chloro-benzylsulfanyl)-4-phenyl-4H-[1,2,4]triazole
CAS Number:
443740-40-7
Molecular Formula:
C21H15BrClN3S
Molecular Weight:
456.7859
IUPAC Name:
3-(2-bromophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
InChI:
InChI=1S/C21H15BrClN3S/c22-19-9-5-4-8-18(19)20-24-25-21(26(20)17-6-2-1-3-7-17)27-14-15-10-12-16(23)13-11-15/h1-13H,14H2
InChI Key:
GDKZMFQBAGMWFG-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)CSc1nnc(n1c1ccccc1)c1ccccc1Br
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.986g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
456.786g/mol
Monoisotopic Mass:
454.986g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
56A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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