Geometry & MOs

Info

ID:	440851
PubChem CID:	135231862
Reduced:	F3O3N8C24H27 (1)
Stoich.:	A3B3C8D24E27 (1)
Weight, g/mol:	502.13988
ΔH_f, kcal/mol:	-124.71
Dipole, Da:	2.51
IP(EA), eV:	-8.59(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[5-methyl-1-[(3-pyrrolidin-1-ylsulfanylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CC(=NCC1=CC(=NC=C1)NCCN2CCOCC2)N=C(C3=NC(=NO3)C4=CC=C(C=C4)OC(F)(F)F)N

DOS

IR

Vibrations