Geometry & MOs

Info

ID:	195571
PubChem CID:	78702927
Reduced:	ClO3N4H11C16 (1)
Stoich.:	AB3C4D11E16 (1)
Weight, g/mol:	409.057565
ΔH_f, kcal/mol:	35.31
Dipole, Da:	10.21
IP(EA), eV:	-9.09(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1N)OC(=C(C2C3=C(C=C(C=C3)[N+](=O)[O-])Cl)C#N)N

DOS

IR

Vibrations