Geometry & MOs

Info

ID:	172781
PubChem CID:	75551788
Reduced:	SO2N4H20C21 (1)
Stoich.:	AB2C4D20E21 (1)
Weight, g/mol:	410.121275
ΔH_f, kcal/mol:	26.71
Dipole, Da:	3.46
IP(EA), eV:	-8.53(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3,5-dimethylphenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2C=CN3C(C2=O)NN=C3SCC(=O)C4=CC=CC=C4)C

DOS

IR

Vibrations