Geometry & MOs

Info

ID:	40502
PubChem CID:	8144241
Reduced:	SN5C21H25 (1)
Stoich.:	AB5C21D25 (1)
Weight, g/mol:	380.190892
ΔH_f, kcal/mol:	94.95
Dipole, Da:	4.56
IP(EA), eV:	-8.14(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=NN(C2=S)CN3CCN(CC3)C4=CC=CC=C4)C

DOS

IR

Vibrations