Geometry & MOs

Info

ID:	322330
PubChem CID:	126669767
Reduced:	ClFO2N3C32H35 (1)
Stoich.:	ABC2D3E32F35 (1)
Weight, g/mol:	445.272072
ΔH_f, kcal/mol:	-110.28
Dipole, Da:	4.65
IP(EA), eV:	-8.22(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)F)C(=O)N2CCC[C@@H](C2C3=CC=C(C=C3)NC4CCCC4)C(=O)NC5=CC(=C(C=C5)C)Cl

DOS

IR

Vibrations