Geometry & MOs

Info

ID:	343569
PubChem CID:	127266742
Reduced:	ON4C19H20 (1)
Stoich.:	AB4C19D20 (1)
Weight, g/mol:	325.170274
ΔH_f, kcal/mol:	40.18
Dipole, Da:	8.32
IP(EA), eV:	-8.29(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-fluoro-2-methylbenzonitrile

Drug info:

PubChemData

Smile

CC1(CCN(CC1)C2=NC3=C(C=C2)NC=NC3=O)C4=CC=CC=C4

DOS

IR

Vibrations