Geometry & MOs

Info

ID:	138650
PubChem CID:	52401040
Reduced:	N3O3C21H31 (1)
Stoich.:	A3B3C21D31 (1)
Weight, g/mol:	409.05382
ΔH_f, kcal/mol:	-95.85
Dipole, Da:	3.27
IP(EA), eV:	-8.58(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R,7S)-7-(3-bromophenyl)-5-methyl-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CCCN(C1)C[C@@H](C)NC(=O)CCCOC2=C(C=C(C=C2)C#N)OC

DOS

IR

Vibrations