Geometry & MOs

Info

ID:	80189
PubChem CID:	49833457
Reduced:	ClOS2N6H21C25 (1)
Stoich.:	ABC2D6E21F25 (1)
Weight, g/mol:	454.105735
ΔH_f, kcal/mol:	93.04
Dipole, Da:	7.64
IP(EA), eV:	-8.57(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[2-[4-(3-chloropyridin-4-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)N3C(S2)NCC(C3=O)CSC4=NN=C(N4C5=CC=CC=C5Cl)C6=CC=NC=C6

DOS

IR

Vibrations