Geometry & MOs

Info

ID:	40499
PubChem CID:	8144238
Reduced:	SN6C21H27 (1)
Stoich.:	AB6C21D27 (1)
Weight, g/mol:	394.193966
ΔH_f, kcal/mol:	124.11
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803932
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=C3)C4=CC=NC=C4

DOS

IR

Vibrations