Geometry & MOs

Info

ID:	126960
PubChem CID:	50985530
Reduced:	ON4H18C23 (1)
Stoich.:	AB4C18D23 (1)
Weight, g/mol:	335.214367
ΔH_f, kcal/mol:	122.82
Dipole, Da:	6.32
IP(EA), eV:	-8.64(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4S)-2-[2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-azabicyclo[2.2.1]heptane

Drug info:

PubChemData

Smile

CC1=NOC2=C1C=C(C=C2)C3=C(N=CN3CC4=CC=CC=N4)C5=CC=CC=C5

DOS

IR

Vibrations