Geometry & MOs

Info

ID:	40455
PubChem CID:	8144161
Reduced:	FSN5C20H22 (1)
Stoich.:	ABC5D20E22 (1)
Weight, g/mol:	426.196371
ΔH_f, kcal/mol:	64.95
Dipole, Da:	5.65
IP(EA), eV:	-8.14(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)CN2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4F

DOS

IR

Vibrations