Geometry & MOs

Info

ID:	40220
PubChem CID:	8143769
Reduced:	SO2N4C21H25 (1)
Stoich.:	AB2C4D21E25 (1)
Weight, g/mol:	396.161997
ΔH_f, kcal/mol:	45.63
Dipole, Da:	5.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.843292
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-methoxyphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCC2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCC4

DOS

IR

Vibrations