Geometry & MOs

Info

ID:	167183
PubChem CID:	74792584
Reduced:	O3N4C18H22 (1)
Stoich.:	A3B4C18D22 (1)
Weight, g/mol:	411.209282
ΔH_f, kcal/mol:	-59.34
Dipole, Da:	3.31
IP(EA), eV:	-8.44(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-oxo-4-pentyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2=CC=C(C=C2)OC)C(=O)NC3CCCCNC3=O

DOS

IR

Vibrations