Geometry & MOs

Info

ID:	301376
PubChem CID:	123080621
Reduced:	BrClOSN4C21H22 (1)
Stoich.:	ABCDE4F21G22 (1)
Weight, g/mol:	414.12811
ΔH_f, kcal/mol:	70.03
Dipole, Da:	8.22
IP(EA), eV:	-8.62(-1.22)
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-(4-methoxyphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations