Geometry & MOs

Info

ID:	80102
PubChem CID:	49832963
Reduced:	NO3C20H25 (1)
Stoich.:	AB3C20D25 (1)
Weight, g/mol:	412.237545
ΔH_f, kcal/mol:	-109.42
Dipole, Da:	4.24
IP(EA), eV:	-9.11(-0.05)
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]benzonitrile

Drug info:

PubChemData

Smile

C1CN([C@H]([C@H](C2=C1C=C(C=C2)O)O)O)CCCCC3=CC=CC=C3

DOS

IR

Vibrations