Geometry & MOs

Info

ID:	86086
PubChem CID:	49881740
Reduced:	S2N4O4H20C21 (1)
Stoich.:	A2B4C4D20E21 (1)
Weight, g/mol:	496.160283
ΔH_f, kcal/mol:	29.7
Dipole, Da:	8.72
IP(EA), eV:	-9.07(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoate

Drug info:

PubChemData

Smile

C=CCN1C(=NN=C1SCC2=CC(=CC3=C2OCOC3)[N+](=O)[O-])CSC4=CC=CC=C4

DOS

IR

Vibrations