Geometry & MOs

Info

ID:	301532
PubChem CID:	123084566
Reduced:	ClFS2N4H12C15 (1)
Stoich.:	ABC2D4E12F15 (1)
Weight, g/mol:	403.103373
ΔH_f, kcal/mol:	81.75
Dipole, Da:	5.54
IP(EA), eV:	-8.65(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC=CS2)SCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations