Geometry & MOs

Info

ID:	301549
PubChem CID:	123085236
Reduced:	ClFOSN4H22C25 (1)
Stoich.:	ABCDE4F22G25 (1)
Weight, g/mol:	510.129253
ΔH_f, kcal/mol:	54.1
Dipole, Da:	6.56
IP(EA), eV:	-8.72(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)/C=N\N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)CC4=CC=CC=C4

DOS

IR

Vibrations