Geometry & MOs

Info

ID:	196701
PubChem CID:	78866724
Reduced:	FSO2C13H13 (1)
Stoich.:	ABC2D13E13 (1)
Weight, g/mol:	429.163474
ΔH_f, kcal/mol:	-75.45
Dipole, Da:	2.36
IP(EA), eV:	-9.1(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)OCCSCC2=CC=CO2

DOS

IR

Vibrations