Geometry & MOs

Info

ID:	182438
PubChem CID:	76889164
Reduced:	OS2N4C20H22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	504.209673
ΔH_f, kcal/mol:	23.36
Dipole, Da:	4.95
IP(EA), eV:	-8.26(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[(4-ethyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

Drug info:

PubChemData

Smile

C1CC2=C(SC1)SC3C2C(=O)NC(N3)CC4=NC=CN4CC5=CC=CC=C5

DOS

IR

Vibrations