Geometry & MOs

Info

ID:	194408
PubChem CID:	78531100
Reduced:	NO3C23H25 (1)
Stoich.:	AB3C23D25 (1)
Weight, g/mol:	396.142011
ΔH_f, kcal/mol:	-79.89
Dipole, Da:	1.54
IP(EA), eV:	-9.25(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C=CC(=O)OC(C2=CC=CC=C2)C(=O)N3CCCCC3

DOS

IR

Vibrations