Geometry & MOs

Info

ID:	441698
PubChem CID:	135241168
Reduced:	BrSN3O3C20H22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	457.147407
ΔH_f, kcal/mol:	-45.83
Dipole, Da:	7.92
IP(EA), eV:	-9.18(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[[6-(methoxymethyl)pyridin-2-yl]methyl]triazol-4-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=C(N(C=N3)CCCO)Br

DOS

IR

Vibrations