Geometry & MOs

Info

ID:	122430
PubChem CID:	50806342
Reduced:	ClFSO2N4H14C19 (1)
Stoich.:	ABCD2E4F14G19 (1)
Weight, g/mol:	392.130697
ΔH_f, kcal/mol:	-6.73
Dipole, Da:	7.57
IP(EA), eV:	-8.93(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2C=CN3C(=NN=C3SCC4=C(C=C(C=C4)F)Cl)C2=O

DOS

IR

Vibrations