Geometry & MOs

Info

ID:	80104
PubChem CID:	49832971
Reduced:	FN5C24H28 (1)
Stoich.:	AB5C24D28 (1)
Weight, g/mol:	444.26376
ΔH_f, kcal/mol:	48.59
Dipole, Da:	4.36
IP(EA), eV:	-9.0(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-benzyl-1,2,4-triazol-3-yl)-(4-cyclobutylpiperazin-1-yl)methyl]-N-methylbenzamide

Drug info:

PubChemData

Smile

C1CCN(C1)[C@H]2CCN(C2)C(C3=CC=C(C=C3)F)C4=NN=CN4CC5=CC=CC=C5

DOS

IR

Vibrations