Geometry & MOs

Info

ID:	172780
PubChem CID:	75551787
Reduced:	ClFSO2N5H17C20 (1)
Stoich.:	ABCD2E5F17G20 (1)
Weight, g/mol:	392.130697
ΔH_f, kcal/mol:	-25.78
Dipole, Da:	6.0
IP(EA), eV:	-9.1(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NNC3N2C=CN(C3=O)C4=CC(=CC=C4)F

DOS

IR

Vibrations