Geometry & MOs

Info

ID:	55570
PubChem CID:	17395577
Reduced:	OSN4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	345.075882
ΔH_f, kcal/mol:	43.29
Dipole, Da:	5.2
IP(EA), eV:	-9.1(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CC(CNC(=O)C(C)SC1=NN=CN1C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations