Geometry & MOs

Info

ID:	141045
PubChem CID:	52808880
Reduced:	OSN2C19H30 (1)
Stoich.:	ABC2D19E30 (1)
Weight, g/mol:	452.172752
ΔH_f, kcal/mol:	-55.95
Dipole, Da:	4.53
IP(EA), eV:	-8.36(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-chlorophenyl)-5-methyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(SC=C1)C(=O)N2CCC[C@H](C2)CN3CCC(CC3)C

DOS

IR

Vibrations