Geometry & MOs

Info

ID:	54862
PubChem CID:	17389423
Reduced:	SN3O5H17C19 (1)
Stoich.:	AB3C5D17E19 (1)
Weight, g/mol:	379.16444
ΔH_f, kcal/mol:	-42.58
Dipole, Da:	3.54
IP(EA), eV:	-9.24(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C\2/C(=O)NC(=S)N2)OCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations