Geometry & MOs

Info

ID:	80938
PubChem CID:	49853962
Reduced:	SCl2H10C11 (1)
Stoich.:	AB2C10D11 (1)
Weight, g/mol:	419.104596
ΔH_f, kcal/mol:	5.91
Dipole, Da:	1.46
IP(EA), eV:	-8.57(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)SC/C(=C/Cl)/C2Cl

DOS

IR

Vibrations