Geometry & MOs

Info

ID:	164823
PubChem CID:	74458245
Reduced:	SO4N5C21H28 (1)
Stoich.:	AB4C5D21E28 (1)
Weight, g/mol:	456.135034
ΔH_f, kcal/mol:	-93.15
Dipole, Da:	5.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760182
Charge, e:	1

Chem-info

IUPAC name:

1-[4-benzyl-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl-dimethylazanium

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)[O-])NC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)N3CCOCC3

DOS

IR

Vibrations