Geometry & MOs

Info

ID:

309004

PubChem CID:

126534082

Reduced:

FN6H29C32 (1)

Stoich.:

AB6C29D32 (1)

Weight, g/mol:

518.207565

ΔHf, kcal/mol:

137.75

Dipole, Da:

4.25

IP(EA), eV:

 -8.44(-1.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one

Drug info:

PubChemData

Smile

C1CCC(C1)CNCC2=CC(=CN=C2)C3=CC\4=C(NN/C4=C\5/C=C6C(=N5)C=CC=C6C7=CC(=CC=C7)F)N=C3

DOS

IR

Vibrations