Geometry & MOs

Info

ID:	394790
PubChem CID:	135023819
Reduced:	O4H17C21 (1)
Stoich.:	A4B17C21 (1)
Weight, g/mol:	291.083019
ΔH_f, kcal/mol:	-29.47
Dipole, Da:	4.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.958168
Charge, e:	0

Chem-info

IUPAC name:

5-(3-methylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole

Drug info:

PubChemData

Smile

CC12C(C3C4=C(C1(C5=CC=CC=C35)COC)C=[C+]C=C4)C(=O)OC2=O

DOS

IR

Vibrations