Geometry & MOs

Info

ID:	169596
PubChem CID:	75123162
Reduced:	SN3O5C17H20 (1)
Stoich.:	AB3C5D17E20 (1)
Weight, g/mol:	458.134338
ΔH_f, kcal/mol:	-167.89
Dipole, Da:	3.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757515
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1SCC(=O)OCC(=O)C2C(=[N+](C(=O)N(C2=O)C)C)N

DOS

IR

Vibrations