Geometry & MOs

Info

ID:	122399
PubChem CID:	50804981
Reduced:	FOSN4H13C18 (1)
Stoich.:	ABCD4E13F18 (1)
Weight, g/mol:	388.135782
ΔH_f, kcal/mol:	44.21
Dipole, Da:	7.91
IP(EA), eV:	-8.96(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CSC2=NN=C3N2C=CN(C3=O)C4=CC(=CC=C4)F

DOS

IR

Vibrations