Geometry & MOs

Info

ID:	145898
PubChem CID:	53608876
Reduced:	O2N4C23H36 (1)
Stoich.:	A2B4C23D36 (1)
Weight, g/mol:	327.185924
ΔH_f, kcal/mol:	-104.28
Dipole, Da:	5.66
IP(EA), eV:	-8.73(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC(C)NC(=O)N1CCCCCC1C2CCN(CC2)CC3=CC=C(C=C3)C(=O)N

DOS

IR

Vibrations