Geometry & MOs

Info

ID:	64252
PubChem CID:	29198705
Reduced:	SN4O5C21H24 (1)
Stoich.:	AB4C5D21E24 (1)
Weight, g/mol:	460.173311
ΔH_f, kcal/mol:	-63.57
Dipole, Da:	4.94
IP(EA), eV:	-8.74(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)N4CCOCC4

DOS

IR

Vibrations