Geometry & MOs

Info

ID:	63347
PubChem CID:	26758120
Reduced:	O4N6H18C21 (1)
Stoich.:	A4B6C18D21 (1)
Weight, g/mol:	475.159058
ΔH_f, kcal/mol:	-54.77
Dipole, Da:	5.26
IP(EA), eV:	-8.71(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N)COC(=O)CN3C(=O)C4=CC=CC=C4C3=O

DOS

IR

Vibrations