Geometry & MOs

Info

ID:	301398
PubChem CID:	123080685
Reduced:	OSCl2N4H26C27 (1)
Stoich.:	ABC2D4E26F27 (1)
Weight, g/mol:	452.10493
ΔH_f, kcal/mol:	84.07
Dipole, Da:	5.54
IP(EA), eV:	-8.8(-0.85)
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-(trifluoromethyl)phenyl]methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OCC3=CC=CC=C3)Cl)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations