Geometry & MOs

Info

ID:	41039
PubChem CID:	8145158
Reduced:	OSN5C23H29 (1)
Stoich.:	ABC5D23E29 (1)
Weight, g/mol:	426.196371
ΔH_f, kcal/mol:	50.4
Dipole, Da:	3.05
IP(EA), eV:	-8.25(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CCN(CC2)CN3C(=S)N(C=N3)C4=C(C=CC(=C4)C)C

DOS

IR

Vibrations