Geometry & MOs

Info

ID:	268400
PubChem CID:	103599259
Reduced:	ON2C12H13 (2)
Stoich.:	AB2C12D13 (2)
Weight, g/mol:	417.15896
ΔH_f, kcal/mol:	-2.86
Dipole, Da:	5.36
IP(EA), eV:	-8.53(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-[2-cyano-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl]phenoxy]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C=CC2=CC=C(C=C2)N3CCOCC3)C4=NC5=CC=CC=C5N4

DOS

IR

Vibrations