Geometry & MOs

Info

ID:	301486
PubChem CID:	123081799
Reduced:	OSCl2N4C23H26 (1)
Stoich.:	ABC2D4E23F26 (1)
Weight, g/mol:	490.136088
ΔH_f, kcal/mol:	46.34
Dipole, Da:	4.42
IP(EA), eV:	-8.86(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OCCC)SCC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations