Geometry & MOs

Info

ID:	301541
PubChem CID:	123084851
Reduced:	BrClFSO2N4C22H23 (1)
Stoich.:	ABCDE2F4G22H23 (1)
Weight, g/mol:	427.103373
ΔH_f, kcal/mol:	-12.49
Dipole, Da:	6.94
IP(EA), eV:	-8.75(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[(Z)-indol-3-ylidenemethyl]-5-propyl-1,2,4-triazol-4-amine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Br)OC)OCC)SCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations