Geometry & MOs

Info

ID:	302765
PubChem CID:	124394841
Reduced:	BrSN3O3H20C23 (1)
Stoich.:	ABC3D3E20F23 (1)
Weight, g/mol:	448.089138
ΔH_f, kcal/mol:	29.45
Dipole, Da:	4.33
IP(EA), eV:	-8.36(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

Drug info:

PubChemData

Smile

CC1=CC=C(N1C2=CC=C(C=C2)OCC3=CC=C(O3)C(=O)N/N=C/C4=CC(=CS4)Br)C

DOS

IR

Vibrations