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337505-60-9 | N-(2,5-Dimethyl-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS No: 337505-60-9 Catalog No: AG01F30T MDL No:
Product Description
Catalog Number:
AG01F30T
Chemical Name:
N-(2,5-Dimethyl-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS Number:
337505-60-9
Molecular Formula:
C23H21N5OS
Molecular Weight:
415.5107
IUPAC Name:
N-(2,5-dimethylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C23H21N5OS/c1-16-8-9-17(2)20(14-16)25-21(29)15-30-23-27-26-22(18-10-12-24-13-11-18)28(23)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,25,29)
InChI Key:
MERNLZRGFWUGIO-UHFFFAOYSA-N
SMILES:
O=C(Nc1cc(C)ccc1C)CSc1nnc(n1c1ccccc1)c1ccncc1
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
415.147g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
415.515g/mol
Monoisotopic Mass:
415.147g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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