Geometry & MOs

Info

ID:	446153
PubChem CID:	135272744
Reduced:	SO2N7C21H21 (1)
Stoich.:	AB2C7D21E21 (1)
Weight, g/mol:	424.212393
ΔH_f, kcal/mol:	59.03
Dipole, Da:	8.32
IP(EA), eV:	-9.32(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC(=CC=C4)S(=O)(=O)C)N

DOS

IR

Vibrations