Geometry & MOs

Info

ID:	33915
PubChem CID:	7888717
Reduced:	OS2N4C18H18 (1)
Stoich.:	AB2C4D18E18 (1)
Weight, g/mol:	394.126361
ΔH_f, kcal/mol:	50.36
Dipole, Da:	7.48
IP(EA), eV:	-9.0(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

Drug info:

PubChemData

Smile

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)CSC3=NN=C4N3C=CC=C4

DOS

IR

Vibrations