Geometry & MOs

Info

ID:	169599
PubChem CID:	75123995
Reduced:	OS3N5C17H21 (1)
Stoich.:	AB3C5D17E21 (1)
Weight, g/mol:	472.204531
ΔH_f, kcal/mol:	27.6
Dipole, Da:	5.39
IP(EA), eV:	-8.93(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methylphenyl)-1-[(3-methylquinoxalin-2-yl)methylsulfanyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)C4=CSC(=N4)NC(=O)CSC5=NN=C(S5)N

DOS

IR

Vibrations