Geometry & MOs

Info

ID:	301696
PubChem CID:	123092155
Reduced:	SN5O6C24H27 (1)
Stoich.:	AB5C6D24E27 (1)
Weight, g/mol:	485.136905
ΔH_f, kcal/mol:	-47.86
Dipole, Da:	8.27
IP(EA), eV:	-8.84(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1OCC)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)C(=O)OC)C)[N+](=O)[O-]

DOS

IR

Vibrations