Geometry & MOs

Info

ID:	40365
PubChem CID:	8143996
Reduced:	SO2N4C17H25 (1)
Stoich.:	AB2C4D17E25 (1)
Weight, g/mol:	351.151767
ΔH_f, kcal/mol:	-49.11
Dipole, Da:	4.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827878
Charge, e:	0

Chem-info

IUPAC name:

4-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C[NH+](C)CC1=NC2=C(C3=C(S2)CCC3)C(=O)N1

DOS

IR

Vibrations