Geometry & MOs

Info

ID:

324228

PubChem CID:

126677191

Reduced:

FO5N6C27H27 (1)

Stoich.:

AB5C6D27E27 (1)

Weight, g/mol:

614.111472

ΔHf, kcal/mol:

-134.5

Dipole, Da:

4.09

IP(EA), eV:

 -8.77(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z)-3-(2-chloro-5-methylphenyl)-2-[hydroxy-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]anilino]methyl]imino-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC2=C(C1=O)C(=CC(=N2)C3=C(C=CC=C3F)C#N)N4C=CC(=N4)N5C[C@H](C(C5)OC)O

DOS

IR

Vibrations