Geometry & MOs

Info

ID:	157724
PubChem CID:	56436661
Reduced:	N3C12H16 (2)
Stoich.:	A3B12C16 (2)
Weight, g/mol:	351.217144
ΔH_f, kcal/mol:	69.98
Dipole, Da:	6.1
IP(EA), eV:	-8.68(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

Drug info:

PubChemData

Smile

C1CCC2=NN=C(N2CC1)CCNCC3=CC4=CC=CC=C4N=C3N5CCCCC5

DOS

IR

Vibrations