Geometry & MOs

Info

ID:	301519
PubChem CID:	123084298
Reduced:	FSCl2O2N4C21H21 (1)
Stoich.:	ABC2D2E4F21G21 (1)
Weight, g/mol:	385.056422
ΔH_f, kcal/mol:	-24.1
Dipole, Da:	3.84
IP(EA), eV:	-8.83(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=N\N2C=NN=C2SCC3=C(C=CC=C3Cl)F)Cl)OC(C)C

DOS

IR

Vibrations