Geometry & MOs

Info

ID:	301434
PubChem CID:	123080762
Reduced:	SCl3N4H19C20 (1)
Stoich.:	AB3C4D19E20 (1)
Weight, g/mol:	444.138675
ΔH_f, kcal/mol:	90.95
Dipole, Da:	5.78
IP(EA), eV:	-8.7(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=C(C=CC=C2Cl)Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations