Geometry & MOs

Info

ID:	296721
PubChem CID:	117590151
Reduced:	ClN6C14H15 (1)
Stoich.:	AB6C14D15 (1)
Weight, g/mol:	350.146679
ΔH_f, kcal/mol:	122.98
Dipole, Da:	6.07
IP(EA), eV:	-8.93(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-ethylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]triazole-4-carbonitrile

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=NN(N=C2C#N)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations