Geometry & MOs

Info

ID:	64587
PubChem CID:	29203091
Reduced:	BrOSN3H20C21 (1)
Stoich.:	ABCD3E20F21 (1)
Weight, g/mol:	351.116524
ΔH_f, kcal/mol:	76.46
Dipole, Da:	4.18
IP(EA), eV:	-9.27(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

Drug info:

PubChemData

Smile

C[C@H](C(=O)C1=CC=C(C=C1)Br)SC2=NN=C(N2CC3=CC=CC=C3)C4CC4

DOS

IR

Vibrations