Geometry & MOs

Info

ID:	135487
PubChem CID:	51879150
Reduced:	OF2S3N4C15H16 (1)
Stoich.:	AB2C3D4E15F16 (1)
Weight, g/mol:	498.232757
ΔH_f, kcal/mol:	-48.56
Dipole, Da:	8.08
IP(EA), eV:	-8.93(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-benzhydryl-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1CC1)SC2=NN=C(S2)NC3=CC=C(C=C3)SC(F)F

DOS

IR

Vibrations