Geometry & MOs

Info

ID:	147
PubChem CID:	2187
Reduced:	N5C17H19 (1)
Stoich.:	A5B17C19 (1)
Weight, g/mol:	293.164046
ΔH_f, kcal/mol:	106.8
Dipole, Da:	3.81
IP(EA), eV:	-10.24(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

Drug info:

PubChemData

Smile

CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N

DOS

IR

Vibrations