Geometry & MOs

Info

ID:

318817

PubChem CID:

126653456

Reduced:

OF3N6H12C17 (1)

Stoich.:

AB3C6D12E17 (1)

Weight, g/mol:

594.183636

ΔHf, kcal/mol:

-18.29

Dipole, Da:

6.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.767144

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]phenyl]urea

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C=NC(=N2)C3=CC=C(C=C3)C(=O)N=[N+]=N)C(F)(F)F

DOS

IR

Vibrations