Geometry & MOs

Info

ID:	40222
PubChem CID:	8143771
Reduced:	FSN4C14H18 (1)
Stoich.:	ABC4D14E18 (1)
Weight, g/mol:	292.115796
ΔH_f, kcal/mol:	41.82
Dipole, Da:	4.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823518
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCCC2)C3=CC=C(C=C3)F

DOS

IR

Vibrations