Geometry & MOs

Info

ID:	178662
PubChem CID:	76364264
Reduced:	S2O3N5C20H25 (1)
Stoich.:	A2B3C5D20E25 (1)
Weight, g/mol:	429.160103
ΔH_f, kcal/mol:	-22.84
Dipole, Da:	2.37
IP(EA), eV:	-8.7(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1CC1N2C(=NNC2=S)CNC(=O)C3CCN(CC3)S(=O)(=O)C=CC4=CC=CC=C4

DOS

IR

Vibrations