Geometry & MOs

Info

ID:	301448
PubChem CID:	123080813
Reduced:	ClOSN4H23C28 (1)
Stoich.:	ABCD4E23F28 (1)
Weight, g/mol:	500.10493
ΔH_f, kcal/mol:	115.36
Dipole, Da:	4.39
IP(EA), eV:	-9.03(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(N2N/C=C/3\C(=O)C=CC4=CC=CC=C43)SCC5=CC(=CC=C5)Cl

DOS

IR

Vibrations