Geometry & MOs

Info

ID:	41368
PubChem CID:	8145734
Reduced:	ClSN5C21H25 (1)
Stoich.:	ABC5D21E25 (1)
Weight, g/mol:	413.144095
ΔH_f, kcal/mol:	101.52
Dipole, Da:	5.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806556
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N2C=NN(C2=S)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations