Geometry & MOs

Info

ID:	301604
PubChem CID:	123087745
Reduced:	OSBr2N4H16C21 (1)
Stoich.:	ABC2D4E16F21 (1)
Weight, g/mol:	452.167083
ΔH_f, kcal/mol:	129.67
Dipole, Da:	2.83
IP(EA), eV:	-9.1(-2.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(2-ethoxynaphthalen-1-yl)-N-[3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CC1=NN=C(N1NC=C2C=C(C(=O)C(=C2)Br)Br)SCC3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations