Geometry & MOs

Info

ID:

317773

PubChem CID:

126645725

Reduced:

SF3O5N7H28C30 (1)

Stoich.:

AB3C5D7E28F30 (1)

Weight, g/mol:

643.162486

ΔHf, kcal/mol:

-220.58

Dipole, Da:

2.06

IP(EA), eV:

 -8.47(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-1-[3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)COC)N\2C(=O)CS/C2=N\C(=O)NC3=CC(=C(C=C3)NCC4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)OC

DOS

IR

Vibrations