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483284-59-9 | 1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CAS No: 483284-59-9 Catalog No: AG01EW4Q MDL No:
Product Description
Catalog Number:
AG01EW4Q
Chemical Name:
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CAS Number:
483284-59-9
Molecular Formula:
C26H24N4O2S
Molecular Weight:
456.5594
IUPAC Name:
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
InChI:
InChI=1S/C26H24N4O2S/c31-25(29-17-9-11-20-10-7-8-16-23(20)29)19-33-26-28-27-24(18-32-22-14-5-2-6-15-22)30(26)21-12-3-1-4-13-21/h1-8,10,12-16H,9,11,17-19H2
InChI Key:
QDEFYILXRARQTD-UHFFFAOYSA-N
SMILES:
O=C(N1CCCc2c1cccc2)CSc1nnc(n1c1ccccc1)COc1ccccc1
Properties
Complexity:
625
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
456.162g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
456.564g/mol
Monoisotopic Mass:
456.162g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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