Geometry & MOs

Info

ID:

440539

PubChem CID:

135230526

Reduced:

F3O6N7C35H38 (1)

Stoich.:

A3B6C7D35E38 (1)

Weight, g/mol:

456.093138

ΔHf, kcal/mol:

-244.02

Dipole, Da:

8.16

IP(EA), eV:

 -9.11(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-chloro-4-fluoro-5-[[(3-fluoro-1-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]-2-(4-chlorophenyl)-1H-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CC(=C(N=C2)OC)C(=O)NC3CCOCC3)C4=CC=C(C=C4)F)NC(=O)N[C@@H]5CN(O[C@H]5C6=CC(=C(C=C6)F)F)CCOC

DOS

IR

Vibrations