Geometry & MOs

Info

ID:	40082
PubChem CID:	8143539
Reduced:	FSN4C19H20 (1)
Stoich.:	ABC4D19E20 (1)
Weight, g/mol:	354.131446
ΔH_f, kcal/mol:	73.18
Dipole, Da:	5.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833578
Charge, e:	0

Chem-info

IUPAC name:

4-(4-fluorophenyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations