Geometry & MOs

Info

ID:	40570
PubChem CID:	8144349
Reduced:	FOSN4C19H20 (1)
Stoich.:	ABCD4E19F20 (1)
Weight, g/mol:	389.124764
ΔH_f, kcal/mol:	37.46
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814368
Charge, e:	1

Chem-info

IUPAC name:

4-(2,4-difluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations