Geometry & MOs

Info

ID:	301665
PubChem CID:	123090458
Reduced:	SCl3N4H19C20 (1)
Stoich.:	AB3C4D19E20 (1)
Weight, g/mol:	419.073822
ΔH_f, kcal/mol:	89.44
Dipole, Da:	6.35
IP(EA), eV:	-8.78(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations