Geometry & MOs

Info

ID:	44671
PubChem CID:	10505242
Reduced:	BrSCl2N5C18H22 (1)
Stoich.:	ABC2D5E18F22 (1)
Weight, g/mol:	491.107989
ΔH_f, kcal/mol:	47.98
Dipole, Da:	7.45
IP(EA), eV:	-8.51(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CN(CCNC(=S)NCCCN)C2=NC=C(C=C2)Br)Cl)Cl

DOS

IR

Vibrations