Geometry & MOs

Info

ID:	40456
PubChem CID:	8144162
Reduced:	SO2N5C22H28 (1)
Stoich.:	AB2C5D22E28 (1)
Weight, g/mol:	425.188546
ΔH_f, kcal/mol:	51.97
Dipole, Da:	7.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812546
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=C3)COC4=CC=C(C=C4)OC

DOS

IR

Vibrations