Geometry & MOs

Info

ID:	161904
PubChem CID:	57393014
Reduced:	O4N9C29H45 (1)
Stoich.:	A4B9C29D45 (1)
Weight, g/mol:	418.00991
ΔH_f, kcal/mol:	-126.48
Dipole, Da:	3.63
IP(EA), eV:	-9.37(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)CC2=CC=CC=C2)NC(=O)[C@H](CNC(=O)C3=NNN=N3)N

DOS

IR

Vibrations