Geometry & MOs

Info

ID:	46735
PubChem CID:	10526794
Reduced:	SN3O5C21H27 (1)
Stoich.:	AB3C5D21E27 (1)
Weight, g/mol:	431.98111
ΔH_f, kcal/mol:	-148.78
Dipole, Da:	11.04
IP(EA), eV:	-7.95(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-6-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

CCOC(=O)C[N+]1=C(N(C2=CC=CC=C21)N)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

DOS

IR

Vibrations