Geometry & MOs

Info

ID:	41403
PubChem CID:	8145818
Reduced:	ClSN5C21H25 (1)
Stoich.:	ABC5D21E25 (1)
Weight, g/mol:	413.144095
ΔH_f, kcal/mol:	106.61
Dipole, Da:	6.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.845822
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4

DOS

IR

Vibrations