Geometry & MOs

Info

ID:	162463
PubChem CID:	57394743
Reduced:	ClN3O5C17H20 (1)
Stoich.:	AB3C5D17E20 (1)
Weight, g/mol:	421.96037
ΔH_f, kcal/mol:	-144.08
Dipole, Da:	9.02
IP(EA), eV:	-8.84(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-bromo-5-methoxyphenyl)-6-(4-chlorophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

CCNC(=O)C1=C(/C(=C/2\C=C(C(=CC2=O)O)Cl)/ON1)NC(=O)C(C)(C)C

DOS

IR

Vibrations