Geometry & MOs

Info

ID:	139148
PubChem CID:	52482788
Reduced:	BrOSN2C14H17 (1)
Stoich.:	ABCD2E14F17 (1)
Weight, g/mol:	350.214033
ΔH_f, kcal/mol:	-23.73
Dipole, Da:	4.57
IP(EA), eV:	-9.0(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butylsulfanyl-4-pentyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCCCSC1=NC2=C(C=C(C=C2)Br)C(=O)N1CC

DOS

IR

Vibrations