Geometry & MOs

Info

ID:	301694
PubChem CID:	123092153
Reduced:	BrSO3N4H19C23 (1)
Stoich.:	ABC3D4E19F23 (1)
Weight, g/mol:	460.156912
ΔH_f, kcal/mol:	22.84
Dipole, Da:	2.81
IP(EA), eV:	-9.05(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1N/C=C\2/C3=C(C=CC2=O)C=C(C=C3)Br)SCC4=CC(=CC=C4)C(=O)OC

DOS

IR

Vibrations