Geometry & MOs

Info

ID:	40198
PubChem CID:	8143738
Reduced:	SO2N4C20H21 (1)
Stoich.:	AB2C4D20E21 (1)
Weight, g/mol:	380.130697
ΔH_f, kcal/mol:	56.03
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.883687
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

DOS

IR

Vibrations