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Home > Pyridines > 568543-91-9
568543-91-9 | 2-(2-{[4-(2,4-dimethylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
CAS No: 568543-91-9 Catalog No: AG019HXA MDL No:MFCD03965213
Product Description
Catalog Number:
AG019HXA
Chemical Name:
2-(2-{[4-(2,4-dimethylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
CAS Number:
568543-91-9
Molecular Formula:
C24H21N5O3S
Molecular Weight:
459.5202
MDL Number:
MFCD03965213
IUPAC Name:
2-[[2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
InChI:
InChI=1S/C24H21N5O3S/c1-15-9-10-20(16(2)12-15)29-22(17-6-5-11-25-13-17)27-28-24(29)33-14-21(30)26-19-8-4-3-7-18(19)23(31)32/h3-13H,14H2,1-2H3,(H,26,30)(H,31,32)
InChI Key:
MWDHVNJLVDZTCI-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C(=O)O)CSc1nnc(n1c1ccc(cc1C)C)c1cccnc1
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.137g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
459.524g/mol
Monoisotopic Mass:
459.137g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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