Geometry & MOs

Info

ID:	301741
PubChem CID:	123093920
Reduced:	SO3N4C25H30 (1)
Stoich.:	AB3C4D25E30 (1)
Weight, g/mol:	530.198777
ΔH_f, kcal/mol:	-22.11
Dipole, Da:	7.36
IP(EA), eV:	-8.78(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=CC=C2OCCC)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations