Geometry & MOs

Info

ID:	135368
PubChem CID:	51861557
Reduced:	NOC2H2 (3)
Stoich.:	ABC2D2 (3)
Weight, g/mol:	343.032343
ΔH_f, kcal/mol:	-9.28
Dipole, Da:	10.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.864099
Charge, e:	-1

Chem-info

IUPAC name:

3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-6-(pyridin-3-ylmethyl)-1,2,4-triazin-5-olate

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C(=O)[O-])C(=O)N

DOS

IR

Vibrations