Geometry & MOs

Info

ID:	308316
PubChem CID:	125326110
Reduced:	O2N3C13H17 (1)
Stoich.:	A2B3C13D17 (1)
Weight, g/mol:	409.02081
ΔH_f, kcal/mol:	-50.99
Dipole, Da:	7.05
IP(EA), eV:	-9.18(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-2-[[(5S,6R)-5,6-dimethyl-7-oxo-5,6-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H](C1=NC(=C2N1C=CC=C2)C(=O)O)N

DOS

IR

Vibrations