Geometry & MOs

Info

ID:	180132
PubChem CID:	76582966
Reduced:	OCl2N4C23H24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	457.143616
ΔH_f, kcal/mol:	16.03
Dipole, Da:	6.82
IP(EA), eV:	-9.44(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-chloro-2,6-dimethylphenyl)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=NN=C(N1CC2=CC=C(C=C2)Cl)C3CCCN3C(=O)C(C)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations