Geometry & MOs

Info

ID:	40290
PubChem CID:	8143882
Reduced:	FSN4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	368.147096
ΔH_f, kcal/mol:	66.02
Dipole, Da:	5.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.875283
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)CC3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations