Geometry & MOs

Info

ID:	301226
PubChem CID:	123071345
Reduced:	ClFSN4H14C17 (1)
Stoich.:	ABCD4E14F17 (1)
Weight, g/mol:	382.162746
ΔH_f, kcal/mol:	73.64
Dipole, Da:	5.9
IP(EA), eV:	-8.76(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC=CC=C2Cl)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations