Geometry & MOs

Info

ID:	26489
PubChem CID:	650239
Reduced:	OSN5H15C19 (1)
Stoich.:	ABC5D15E19 (1)
Weight, g/mol:	428.118608
ΔH_f, kcal/mol:	93.86
Dipole, Da:	3.59
IP(EA), eV:	-9.01(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=CC=C4

DOS

IR

Vibrations