Geometry & MOs

Info

ID:	13899
PubChem CID:	399733
Reduced:	SO4N5H17C23 (1)
Stoich.:	AB4C5D17E23 (1)
Weight, g/mol:	459.100125
ΔH_f, kcal/mol:	99.79
Dipole, Da:	7.51
IP(EA), eV:	-9.1(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Drug info:

PubChemData

Smile

CC1=NN=C2N1N=C(C(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])S2)C5=CC=C(C=C5)OC

DOS

IR

Vibrations