Geometry & MOs

Info

ID:	301236
PubChem CID:	123071356
Reduced:	ClFSO2N5H13C17 (1)
Stoich.:	ABCD2E5F13G17 (1)
Weight, g/mol:	368.147096
ΔH_f, kcal/mol:	78.25
Dipole, Da:	4.36
IP(EA), eV:	-9.2(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations