Geometry & MOs

Info

ID:	306978
PubChem CID:	125264536
Reduced:	S2N3O4C22H23 (1)
Stoich.:	A2B3C4D22E23 (1)
Weight, g/mol:	313.068511
ΔH_f, kcal/mol:	-100.5
Dipole, Da:	5.75
IP(EA), eV:	-8.69(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-phenyl-6H-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)[C@H]2C=NC(=NC2=O)SCC(=O)NC3=CC(=CC(=C3)C)C)C

DOS

IR

Vibrations