Geometry & MOs

Info

ID:	435228
PubChem CID:	135185486
Reduced:	OF4N7H17C18 (1)
Stoich.:	AB4C7D17E18 (1)
Weight, g/mol:	319.118158
ΔH_f, kcal/mol:	-118.69
Dipole, Da:	3.1
IP(EA), eV:	-10.27(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-cyano-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

Drug info:

PubChemData

Smile

CC(C1=NC=NN1C2=NC=CC=N2)N(CCCF)C(=O)C3=CC(=CN=C3)C(F)(F)F

DOS

IR

Vibrations