Geometry & MOs

Info

ID:	173426
PubChem CID:	75637055
Reduced:	FSN3O3C26H29 (1)
Stoich.:	ABC3D3E26F29 (1)
Weight, g/mol:	412.05349
ΔH_f, kcal/mol:	-67.06
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809572
Charge, e:	0

Chem-info

IUPAC name:

7-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC[NH+](CC)C1=CC=C(C=C1)NC(=O)C2CC3=CC=CC=C3CN2S(=O)(=O)C4=CC=C(C=C4)F

DOS

IR

Vibrations