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Home > Pyridines > 726165-11-3
726165-11-3 | 4-(2-{[4-(4-ethylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
CAS No: 726165-11-3 Catalog No: AG019HX6 MDL No:MFCD03965214
Product Description
Catalog Number:
AG019HX6
Chemical Name:
4-(2-{[4-(4-ethylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
CAS Number:
726165-11-3
Molecular Formula:
C24H21N5O3S
Molecular Weight:
459.5202
MDL Number:
MFCD03965214
IUPAC Name:
4-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
InChI:
InChI=1S/C24H21N5O3S/c1-2-16-3-9-20(10-4-16)29-22(17-11-13-25-14-12-17)27-28-24(29)33-15-21(30)26-19-7-5-18(6-8-19)23(31)32/h3-14H,2,15H2,1H3,(H,26,30)(H,31,32)
InChI Key:
IEKGWGCZFCXNMG-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1)n1c(SCC(=O)Nc2ccc(cc2)C(=O)O)nnc1c1ccncc1
Properties
Complexity:
646
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:
8
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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