Geometry & MOs

Info

ID:	178412
PubChem CID:	76324935
Reduced:	ON3H23C24 (1)
Stoich.:	AB3C23D24 (1)
Weight, g/mol:	493.121787
ΔH_f, kcal/mol:	51.1
Dipole, Da:	1.92
IP(EA), eV:	-8.16(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl] 4-(4-fluorophenyl)piperazine-1-carbodithioate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C5=CC=CC=C53

DOS

IR

Vibrations