Geometry & MOs

Info

ID:	446169
PubChem CID:	135272899
Reduced:	ClSN8H11C17 (1)
Stoich.:	ABC8D11E17 (1)
Weight, g/mol:	396.181093
ΔH_f, kcal/mol:	196.58
Dipole, Da:	6.9
IP(EA), eV:	-9.4(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=CN=C(S4)Cl)C#N

DOS

IR

Vibrations