Geometry & MOs

Info

ID:	301428
PubChem CID:	123080754
Reduced:	BrClSN4C20H20 (1)
Stoich.:	ABCD4E20F20 (1)
Weight, g/mol:	451.159745
ΔH_f, kcal/mol:	109.82
Dipole, Da:	4.46
IP(EA), eV:	-8.82(-1.34)
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-(1,2-dimethylindol-3-yl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations