Geometry & MOs

Info

ID:	368855
PubChem CID:	127330815
Reduced:	ON5C20H31 (1)
Stoich.:	AB5C20D31 (1)
Weight, g/mol:	398.254258
ΔH_f, kcal/mol:	-9.91
Dipole, Da:	5.14
IP(EA), eV:	-8.38(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]urea

Drug info:

PubChemData

Smile

CC(CN1CCN(CC1)C2=CC=CC=N2)NC(=O)N3CCC(CC3)C=C

DOS

IR

Vibrations