Geometry & MOs

Info

ID:	308170
PubChem CID:	125317217
Reduced:	SO2N5H13C15 (1)
Stoich.:	AB2C5D13E15 (1)
Weight, g/mol:	353.083413
ΔH_f, kcal/mol:	22.19
Dipole, Da:	3.34
IP(EA), eV:	-9.2(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(6S)-5-oxo-6-phenyl-6H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

C[C@H]1C2=C(NC3=C([C@H]2C4=CC=CC=C4O)C(=O)NC(=S)N3)N=N1

DOS

IR

Vibrations