Geometry & MOs

Info

ID:	123494
PubChem CID:	50850383
Reduced:	ON2C16H22 (1)
Stoich.:	AB2C16D22 (1)
Weight, g/mol:	230.026232
ΔH_f, kcal/mol:	-4.03
Dipole, Da:	0.94
IP(EA), eV:	-8.56(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C=CC=C2CNCCCOC

DOS

IR

Vibrations