Geometry & MOs

Info

ID:	362261
PubChem CID:	127307274
Reduced:	N3O3C20H31 (1)
Stoich.:	A3B3C20D31 (1)
Weight, g/mol:	331.212058
ΔH_f, kcal/mol:	-123.59
Dipole, Da:	4.6
IP(EA), eV:	-8.59(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

Drug info:

PubChemData

Smile

CCC1CN(CC(O1)C)C(=O)NC(CN2CCOCC2)C3=CC=CC=C3

DOS

IR

Vibrations