Geometry & MOs

Info

ID:	68327
PubChem CID:	46508195
Reduced:	SO2N4H22C23 (1)
Stoich.:	AB2C4D22E23 (1)
Weight, g/mol:	382.105288
ΔH_f, kcal/mol:	18.27
Dipole, Da:	1.99
IP(EA), eV:	-8.53(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-fluorophenyl)methyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NNC(=S)N2CC(=O)NCC3=CC4=C(C=C3)C=C(C=C4)OC

DOS

IR

Vibrations