Geometry & MOs

Info

ID:

440785

PubChem CID:

135231458

Reduced:

ClO3N6C25H25 (1)

Stoich.:

AB3C6D25E25 (1)

Weight, g/mol:

430.259343

ΔHf, kcal/mol:

45.62

Dipole, Da:

7.2

IP(EA), eV:

 -9.14(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-methyl-4-[4-[[5-methyl-3-[2-(4-methylphenyl)-4H-imidazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2,3-dihydropyridin-6-yl]piperazine

Drug info:

PubChemData

Smile

C/C=C(\C=C/C(=C)[C@H]1COC(=N1)C2=C3CN4C(=NN=C4C5=C(N3C=N2)C=CC(=C5)Cl)COC)/OC

DOS

IR

Vibrations