Geometry & MOs

Info

ID:	301730
PubChem CID:	123093494
Reduced:	SN5O6C21H21 (1)
Stoich.:	AB5C6D21E21 (1)
Weight, g/mol:	527.183855
ΔH_f, kcal/mol:	-21.91
Dipole, Da:	6.88
IP(EA), eV:	-9.51(-2.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1N/C=C\2/C=C(C(=O)C(=C2)OC)[N+](=O)[O-])SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations