Geometry & MOs

Info

ID:	301666
PubChem CID:	123090491
Reduced:	SCl2N5C19H19 (1)
Stoich.:	AB2C5D19E19 (1)
Weight, g/mol:	520.050308
ΔH_f, kcal/mol:	111.81
Dipole, Da:	4.88
IP(EA), eV:	-8.99(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations