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332376-44-0 | N-(2,5-Dimethoxy-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS No: 332376-44-0 Catalog No: AG01F2YG MDL No:
Product Description
Catalog Number:
AG01F2YG
Chemical Name:
N-(2,5-Dimethoxy-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CAS Number:
332376-44-0
Molecular Formula:
C23H21N5O3S
Molecular Weight:
447.5095
IUPAC Name:
N-(2,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C23H21N5O3S/c1-30-18-8-9-20(31-2)19(14-18)25-21(29)15-32-23-27-26-22(16-10-12-24-13-11-16)28(23)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,25,29)
InChI Key:
WJWAZBKQLRGWMF-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1)NC(=O)CSc1nnc(n1c1ccccc1)c1ccncc1)OC
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
447.137g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
447.513g/mol
Monoisotopic Mass:
447.137g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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