Geometry & MOs

Info

ID:	55572
PubChem CID:	17395579
Reduced:	OSN4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	40.82
Dipole, Da:	2.74
IP(EA), eV:	-8.84(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

Drug info:

PubChemData

Smile

CC(CNC(=O)C(C)SC1=NNC(=N1)C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations