Geometry & MOs

Info

ID:	242749
PubChem CID:	99206058
Reduced:	ON7H19C20 (1)
Stoich.:	AB7C19D20 (1)
Weight, g/mol:	428.140845
ΔH_f, kcal/mol:	103.2
Dipole, Da:	5.43
IP(EA), eV:	-8.79(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)pyridin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=C(C(=N2)C)NC(=O)C3=CC(=NC=C3)N4C=NC=N4)C

DOS

IR

Vibrations