Geometry & MOs

Info

ID:	80103
PubChem CID:	49832970
Reduced:	N6C25H28 (1)
Stoich.:	A6B25C28 (1)
Weight, g/mol:	405.232874
ΔH_f, kcal/mol:	144.09
Dipole, Da:	6.78
IP(EA), eV:	-8.55(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-3-[(4-fluorophenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

C1CC(C1)N2CCN(CC2)C(C3=CC=C(C=C3)C#N)C4=NN=CN4CC5=CC=CC=C5

DOS

IR

Vibrations