Geometry & MOs

Info

ID:	145858
PubChem CID:	53603635
Reduced:	ClN3O3H14C16 (1)
Stoich.:	AB3C3D14E16 (1)
Weight, g/mol:	312.169859
ΔH_f, kcal/mol:	-52.96
Dipole, Da:	4.75
IP(EA), eV:	-9.77(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-(cyclopropylamino)pyridin-3-yl]-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

Drug info:

PubChemData

Smile

CC(C(=O)NC(C#N)C1=CC(=CC=C1)Cl)NC(=O)C2=COC=C2

DOS

IR

Vibrations