Geometry & MOs

Info

ID:	301706
PubChem CID:	123092439
Reduced:	SO4N5H19C20 (1)
Stoich.:	AB4C5D19E20 (1)
Weight, g/mol:	440.151826
ΔH_f, kcal/mol:	41.09
Dipole, Da:	7.65
IP(EA), eV:	-8.91(-2.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CC=C2[N+](=O)[O-])SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations