Geometry & MOs

Info

ID:	301322
PubChem CID:	123071442
Reduced:	ClFOSN4H16C18 (1)
Stoich.:	ABCDE4F16G18 (1)
Weight, g/mol:	446.157661
ΔH_f, kcal/mol:	44.12
Dipole, Da:	3.04
IP(EA), eV:	-9.36(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)Cl)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations