Geometry & MOs

Info

ID:	177900
PubChem CID:	76250418
Reduced:	SO2N5H23C24 (1)
Stoich.:	AB2C5D23E24 (1)
Weight, g/mol:	418.126361
ΔH_f, kcal/mol:	59.33
Dipole, Da:	8.4
IP(EA), eV:	-9.23(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=NC(=CS1)COC2=CC=CC=C2C=CC(=O)NCC3=CC=CC=C3CN4C=NC=N4

DOS

IR

Vibrations