Geometry & MOs

Info

ID:	145951
PubChem CID:	53618125
Reduced:	O3N4C18H22 (1)
Stoich.:	A3B4C18D22 (1)
Weight, g/mol:	299.154624
ΔH_f, kcal/mol:	-55.07
Dipole, Da:	5.54
IP(EA), eV:	-8.8(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)N3CCC4=C(C3)N=CN4C

DOS

IR

Vibrations