Geometry & MOs

Info

ID:	322361
PubChem CID:	126669911
Reduced:	OCl2N6C23H28 (1)
Stoich.:	AB2C6D23E28 (1)
Weight, g/mol:	403.225122
ΔH_f, kcal/mol:	38.24
Dipole, Da:	4.99
IP(EA), eV:	-9.12(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCC1N2CC3=C(C=CC(=C3)Cl)OCC2CC4=CC=C(C=C4)Cl)C5=NC(NN5)N

DOS

IR

Vibrations