Geometry & MOs

Info

ID:	166163
PubChem CID:	74644132
Reduced:	ClSO2N3H17C20 (1)
Stoich.:	ABC2D3E17F20 (1)
Weight, g/mol:	429.1152
ΔH_f, kcal/mol:	51.87
Dipole, Da:	1.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816799
Charge, e:	1

Chem-info

IUPAC name:

2-[[5-(4-chlorophenoxy)-1-ethyl-1,2,4-triazin-1-ium-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

Drug info:

PubChemData

Smile

C=CC[N+]1=NC(=NC(=C1)OC2=CC=C(C=C2)Cl)SCC(=O)C3=CC=CC=C3

DOS

IR

Vibrations