Geometry & MOs

Info

ID:	243599
PubChem CID:	99233281
Reduced:	SN2O3C18H28 (1)
Stoich.:	AB2C3D18E28 (1)
Weight, g/mol:	424.173311
ΔH_f, kcal/mol:	-130.53
Dipole, Da:	3.3
IP(EA), eV:	-9.49(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)[C@H]1CCCN1C(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C(C)C

DOS

IR

Vibrations