Geometry & MOs

Info

ID:	40084
PubChem CID:	8143541
Reduced:	SF2N4C19H19 (1)
Stoich.:	AB2C4D19E19 (1)
Weight, g/mol:	372.122024
ΔH_f, kcal/mol:	35.06
Dipole, Da:	10.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.882968
Charge, e:	0

Chem-info

IUPAC name:

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

DOS

IR

Vibrations