Geometry & MOs

Info

ID:	52535
PubChem CID:	12015433
Reduced:	N2H38C57 (1)
Stoich.:	A2B38C57 (1)
Weight, g/mol:	337.063346
ΔH_f, kcal/mol:	291.34
Dipole, Da:	4.3
IP(EA), eV:	-7.71(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C3C=CC(=CC3=C(C4=C(C5=CC=CC=C5C(=C24)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8)C9=NC(=C(N9)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations