Geometry & MOs

Info

ID:	218419
PubChem CID:	85089416
Reduced:	O3N6C25H32 (1)
Stoich.:	A3B6C25D32 (1)
Weight, g/mol:	468.274993
ΔH_f, kcal/mol:	-51.54
Dipole, Da:	4.51
IP(EA), eV:	-9.06(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-butyl-2-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]aniline

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(C#N)NC(=O)C(C2CCCCC2)NC3=NC(=NC=C3)N4CCOCC4

DOS

IR

Vibrations