Geometry & MOs

Info

ID:	301584
PubChem CID:	123086855
Reduced:	BrSO2N4C27H27 (1)
Stoich.:	ABC2D4E27F27 (1)
Weight, g/mol:	488.08816
ΔH_f, kcal/mol:	71.92
Dipole, Da:	8.76
IP(EA), eV:	-8.69(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-yl]-1-(3,4-diethoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC)OCC3=CC=C(C=C3)C)SCC4=CC=C(C=C4)Br

DOS

IR

Vibrations