Geometry & MOs

Info

ID:	157673
PubChem CID:	56436403
Reduced:	Cl2N3H15C17 (1)
Stoich.:	A2B3C15D17 (1)
Weight, g/mol:	413.232794
ΔH_f, kcal/mol:	80.88
Dipole, Da:	3.13
IP(EA), eV:	-8.98(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1-phenyl-3-pyridin-4-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

C1=CN(N=C1)C2=CC=C(C=C2)CNCC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations