Geometry & MOs

Info

ID:	357622
PubChem CID:	127294295
Reduced:	ON6C22H32 (1)
Stoich.:	AB6C22D32 (1)
Weight, g/mol:	396.26376
ΔH_f, kcal/mol:	18.23
Dipole, Da:	2.89
IP(EA), eV:	-8.44(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=C(N=N2)C(=O)N3CCN(CC3)CC4CCCCN4C)C

DOS

IR

Vibrations