Geometry & MOs

Info

ID:	41131
PubChem CID:	8145322
Reduced:	SN4O4H14C15 (1)
Stoich.:	AB4C4D14E15 (1)
Weight, g/mol:	409.193632
ΔH_f, kcal/mol:	-39.58
Dipole, Da:	11.46
IP(EA), eV:	-9.13(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)C2=C(C=C(C=C2)C=C3C(=O)NC(=S)NC3=O)[N+](=O)[O-]

DOS

IR

Vibrations