Geometry & MOs

Info

ID:	40503
PubChem CID:	8144242
Reduced:	SN5C21H26 (1)
Stoich.:	AB5C21D26 (1)
Weight, g/mol:	379.183067
ΔH_f, kcal/mol:	117.05
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806704
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations