Geometry & MOs

Info

ID:	342183
PubChem CID:	127264896
Reduced:	ClF3N3H13C16 (1)
Stoich.:	AB3C3D13E16 (1)
Weight, g/mol:	267.148396
ΔH_f, kcal/mol:	-81.99
Dipole, Da:	8.18
IP(EA), eV:	-9.94(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C1=C(N=C(C=C1)C(F)(F)F)Cl)NCC2=CC(=CC=C2)C#N

DOS

IR

Vibrations