Geometry & MOs

Info

ID:	130617
PubChem CID:	51091745
Reduced:	ON8C14H14 (1)
Stoich.:	AB8C14D14 (1)
Weight, g/mol:	336.144707
ΔH_f, kcal/mol:	103.39
Dipole, Da:	5.89
IP(EA), eV:	-9.91(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-pyrazin-2-ylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)pyridin-4-yl]methanone

Drug info:

PubChemData

Smile

C1CC2=NN=C(N2C1)CNC(=O)C3=CC(=NC=C3)N4C=NC=N4

DOS

IR

Vibrations