Geometry & MOs

Info

ID:	301702
PubChem CID:	123092434
Reduced:	SO3N4C18H18 (1)
Stoich.:	AB3C4D18E18 (1)
Weight, g/mol:	458.04121
ΔH_f, kcal/mol:	10.68
Dipole, Da:	5.17
IP(EA), eV:	-9.05(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CO2)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations