Geometry & MOs

Info

ID:	68429
PubChem CID:	46508392
Reduced:	SN6C23H24 (1)
Stoich.:	AB6C23D24 (1)
Weight, g/mol:	424.177837
ΔH_f, kcal/mol:	117.6
Dipole, Da:	6.73
IP(EA), eV:	-8.57(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-benzyl-1,4-diazepan-1-yl)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=NC=C(C=C2)CNC3=C4C(=CSC4=NC=N3)C5=CC=CC=C5

DOS

IR

Vibrations