Geometry & MOs

Info

ID:	393076
PubChem CID:	135019295
Reduced:	O3C11H20 (1)
Stoich.:	A3B11C20 (1)
Weight, g/mol:	417.170194
ΔH_f, kcal/mol:	-152.53
Dipole, Da:	4.48
IP(EA), eV:	-10.18(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[4-(1-benzyltriazol-4-yl)phenyl]triazol-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@H](CC/C=C/C(=O)CC[C@@H](C)O)O

DOS

IR

Vibrations