Geometry & MOs

Info

ID:	357642
PubChem CID:	127294315
Reduced:	SN6C18H24 (1)
Stoich.:	AB6C18D24 (1)
Weight, g/mol:	394.184127
ΔH_f, kcal/mol:	90.25
Dipole, Da:	5.22
IP(EA), eV:	-8.63(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

Drug info:

PubChemData

Smile

CCC1=CC2=C(N=CN=C2S1)N3CCCN(CC3)CC4=CN(N=C4)C

DOS

IR

Vibrations