Geometry & MOs

Info

ID:	301567
PubChem CID:	123086052
Reduced:	SO4N5C23H27 (1)
Stoich.:	AB4C5D23E27 (1)
Weight, g/mol:	466.240248
ΔH_f, kcal/mol:	17.97
Dipole, Da:	12.4
IP(EA), eV:	-8.43(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2OC)OC)[N+](=O)[O-])SCC3=C(C=CC(=C3)C)C

DOS

IR

Vibrations