Geometry & MOs

Info

ID:	301303
PubChem CID:	123071423
Reduced:	FOSN4C26H33 (1)
Stoich.:	ABCD4E26F33 (1)
Weight, g/mol:	398.157661
ΔH_f, kcal/mol:	0.31
Dipole, Da:	1.51
IP(EA), eV:	-9.13(-1.28)
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-(3-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1NC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations