Geometry & MOs

Info

ID:	40492
PubChem CID:	8144229
Reduced:	S2N5C19H24 (1)
Stoich.:	A2B5C19D24 (1)
Weight, g/mol:	385.139488
ΔH_f, kcal/mol:	121.51
Dipole, Da:	3.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784941
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=C3)CC4=CC=CS4

DOS

IR

Vibrations