Geometry & MOs

Info

ID:	307187
PubChem CID:	125275670
Reduced:	ClO2N3H18C19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	415.092595
ΔH_f, kcal/mol:	-11.46
Dipole, Da:	5.12
IP(EA), eV:	-8.85(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C2=NNC(=C3C=C(C(=CC3=O)C)Cl)C2

DOS

IR

Vibrations