Geometry & MOs

Info

ID:	41065
PubChem CID:	8145199
Reduced:	OS2N5C19H24 (1)
Stoich.:	AB2C5D19E24 (1)
Weight, g/mol:	401.134403
ΔH_f, kcal/mol:	77.98
Dipole, Da:	3.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.109976
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=S)N=C(N3)C4=CC=CS4

DOS

IR

Vibrations