Geometry & MOs

Info

ID:	184524
PubChem CID:	77172920
Reduced:	O5N7C22H24 (1)
Stoich.:	A5B7C22D24 (1)
Weight, g/mol:	486.029572
ΔH_f, kcal/mol:	-13.28
Dipole, Da:	8.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811645
Charge, e:	0

Chem-info

IUPAC name:

7-(3-chloro-2-methylphenyl)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Drug info:

PubChemData

Smile

CN1C(N=C2[N+]1=C(N=C3C2=NC(=O)N3CCOC4=CC=C(C=C4)OCCOC)N)C5=CC=CO5

DOS

IR

Vibrations