Geometry & MOs

Info

ID:	301340
PubChem CID:	123080436
Reduced:	SCl2O2N4C20H20 (1)
Stoich.:	AB2C2D4E20F20 (1)
Weight, g/mol:	438.08928
ΔH_f, kcal/mol:	36.67
Dipole, Da:	2.05
IP(EA), eV:	-8.97(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-[2-(trifluoromethyl)phenyl]methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1N/C=C/2\C=C(C(=O)C(=C2)Cl)OC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations