Geometry & MOs

Info

ID:	425733
PubChem CID:	135127687
Reduced:	SN2O2C21H24 (1)
Stoich.:	AB2C2D21E24 (1)
Weight, g/mol:	470.187795
ΔH_f, kcal/mol:	-6.08
Dipole, Da:	6.43
IP(EA), eV:	-8.38(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-methyl-1H-triazol-5-yl]methoxy]phenyl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)/C=C/S

DOS

IR

Vibrations