Geometry & MOs

Info

ID:	301715
PubChem CID:	123092520
Reduced:	SN5O6C23H25 (1)
Stoich.:	AB5C6D23E25 (1)
Weight, g/mol:	422.177647
ΔH_f, kcal/mol:	-38.64
Dipole, Da:	4.44
IP(EA), eV:	-8.96(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OC)[N+](=O)[O-])SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations