Geometry & MOs

Info

ID:	442790
PubChem CID:	135256251
Reduced:	NS2C9H11 (1)
Stoich.:	AB2C9D11 (1)
Weight, g/mol:	436.098542
ΔH_f, kcal/mol:	14.26
Dipole, Da:	2.08
IP(EA), eV:	-8.32(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[1-[(2-chloro-1,3-thiazol-4-yl)methyl]triazol-4-yl]-2-(propylamino)pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1SCCS2)C

DOS

IR

Vibrations