Geometry & MOs

Info

ID:	166708
PubChem CID:	74723947
Reduced:	BrN2O5H16C24 (1)
Stoich.:	AB2C5D16E24 (1)
Weight, g/mol:	461.081016
ΔH_f, kcal/mol:	-61.89
Dipole, Da:	6.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.915536
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-N-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(C3C(O2)C(=O)N(C3=O)C4=CC=C(C=C4)Br)C5=CC=CC=C5C(=O)[O-]

DOS

IR

Vibrations