Geometry & MOs

Info

ID:	40571
PubChem CID:	8144351
Reduced:	OSF2N4C19H19 (1)
Stoich.:	ABC2D4E19F19 (1)
Weight, g/mol:	388.116939
ΔH_f, kcal/mol:	-5.85
Dipole, Da:	5.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819124
Charge, e:	0

Chem-info

IUPAC name:

4-(2,4-difluorophenyl)-2-(morpholin-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=C(C=C(C=C4)F)F

DOS

IR

Vibrations