Geometry & MOs

Info

ID:	40856
PubChem CID:	8144854
Reduced:	SN5C23H30 (1)
Stoich.:	AB5C23D30 (1)
Weight, g/mol:	407.214367
ΔH_f, kcal/mol:	103.67
Dipole, Da:	4.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814200
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-benzylpiperidin-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+]2CCC(CC2)CC3=CC=CC=C3)C4=CC=NC=C4

DOS

IR

Vibrations