Geometry & MOs

Info

ID:	166165
PubChem CID:	74644180
Reduced:	SO2Cl3N4H16C20 (1)
Stoich.:	AB2C3D4E16F20 (1)
Weight, g/mol:	443.13085
ΔH_f, kcal/mol:	22.17
Dipole, Da:	5.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818492
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CC[N+]1=NC(=NC(=C1)OC2=CC=C(C=C2)Cl)SCC(=O)NC3=CC(=CC(=C3)Cl)Cl

DOS

IR

Vibrations