Geometry & MOs

Info

ID:	446174
PubChem CID:	135272954
Reduced:	O3N7H23C26 (1)
Stoich.:	A3B7C23D26 (1)
Weight, g/mol:	496.233522
ΔH_f, kcal/mol:	69.13
Dipole, Da:	4.75
IP(EA), eV:	-9.1(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(3-cyanophenyl)-6-[1-[[6-(3-methylbutan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CO4)NC(=O)COC5=CC=CC=C5

DOS

IR

Vibrations