AC1LUG55

4-[[2-[(Z)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]phenoxy]methyl]benzoic acid

Also Known As: 4-[(2-{(Z)-2-carboxy-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethenyl}phenoxy)methyl]benzoic acid|(2Z)-3-{2-[(4-carboxybenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate|(Z)-4-((2-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid|4-[[2-[(Z)-3-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid|4-[[2-[2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]phenoxy]methyl]benzoic Acid

Molecular Formula	C20H17N3O5S
Molecular Weight	411.0889 g/mol
LogP	3.60812
Topological Polar Surface Area	125.4 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	8
Exact Mass	411.0889
Monoisotopic Mass	411.0889
Heavy Atoms	29
Complexity	1059.9884

Chemical Identifiers

CAS Number	577700-45-9
SMILES	CC1=NC(=NN1)S/C(=C\C2=CC=CC=C2OCC3=CC=C(C=C3)C(=O)O)/C(=O)O