Geometry & MOs

Info

ID:	193268
PubChem CID:	78366589
Reduced:	BrN2S2O3C18H21 (1)
Stoich.:	AB2C2D3E18F21 (1)
Weight, g/mol:	372.198383
ΔH_f, kcal/mol:	-99.8
Dipole, Da:	3.42
IP(EA), eV:	-8.9(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-1-(2-methylpropylsulfanyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2C(S1)NC(NC2=O)C(C)SC3=CC=C(C=C3)Br)C

DOS

IR

Vibrations