Geometry & MOs

Info

ID:	301338
PubChem CID:	123080428
Reduced:	ClSO2N4C20H21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	433.99676
ΔH_f, kcal/mol:	37.14
Dipole, Da:	7.22
IP(EA), eV:	-8.83(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=C(C=CC(=C2)OC)OC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations