Geometry & MOs

Info

ID:	301752
PubChem CID:	123094480
Reduced:	SO2F3N5H14C18 (1)
Stoich.:	AB2C3D5E14F18 (1)
Weight, g/mol:	445.097538
ΔH_f, kcal/mol:	-35.46
Dipole, Da:	6.2
IP(EA), eV:	-9.17(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-chloro-4-propoxyphenyl)-N-[3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC=C(C=C2)C(F)(F)F)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations