Geometry & MOs

Info

ID:	40500
PubChem CID:	8144239
Reduced:	SN6C21H26 (1)
Stoich.:	AB6C21D26 (1)
Weight, g/mol:	380.190892
ΔH_f, kcal/mol:	110.06
Dipole, Da:	1.98
IP(EA), eV:	-8.21(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C(=NN(C1=S)CN2CCN(CC2)C3=CC=CC=C3)C4=CC=NC=C4

DOS

IR

Vibrations