Geometry & MOs

Info

ID:	64579
PubChem CID:	29203048
Reduced:	FOSN4H25C27 (1)
Stoich.:	ABCD4E25F27 (1)
Weight, g/mol:	426.152575
ΔH_f, kcal/mol:	25.28
Dipole, Da:	2.29
IP(EA), eV:	-8.73(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-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)N1CCC2=CC=CC=C2C1)SC3=NN=C(N3CC4=CC=CC=C4)C5=CC=C(C=C5)F

DOS

IR

Vibrations