Geometry & MOs

Info

ID:	40397
PubChem CID:	8144045
Reduced:	SN5C20H24 (1)
Stoich.:	AB5C20D24 (1)
Weight, g/mol:	365.167417
ΔH_f, kcal/mol:	123.73
Dipole, Da:	5.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.805609
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-5-phenyl-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)C4=CC=CC=C4

DOS

IR

Vibrations