Geometry & MOs

Info

ID:	175662
PubChem CID:	75932917
Reduced:	O2N4C24H29 (1)
Stoich.:	A2B4C24D29 (1)
Weight, g/mol:	464.179459
ΔH_f, kcal/mol:	-42.31
Dipole, Da:	4.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.141084
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-2-[[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C(=O)C2=CC=CC=C2NC(=O)CC3=C[N+]4=CC=CC(=C4N3)C)C

DOS

IR

Vibrations