Geometry & MOs

Info

ID:	166204
PubChem CID:	74649860
Reduced:	SO3N4C23H25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	395.157995
ΔH_f, kcal/mol:	-12.73
Dipole, Da:	5.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761439
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(2-phenylethenyl)-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1)C(=O)C(C)[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C#N

DOS

IR

Vibrations