Geometry & MOs

Info

ID:	64580
PubChem CID:	29203057
Reduced:	FSO2N4C22H23 (1)
Stoich.:	ABC2D4E22F23 (1)
Weight, g/mol:	426.152575
ΔH_f, kcal/mol:	-35.24
Dipole, Da:	3.73
IP(EA), eV:	-9.15(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCOCC1)SC2=NN=C(N2CC3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations