Geometry & MOs

Info

ID:

84255

PubChem CID:

49865132

Reduced:

BrFNO3H19C23 (1)

Stoich.:

ABCD3E19F23 (1)

Weight, g/mol:

609.028382

ΔHf, kcal/mol:

-78.7

Dipole, Da:

1.6

IP(EA), eV:

 -8.22(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=[N+](C=C3)CC4=CC=C(C=C4)F)/O2.[Br-]

DOS

IR

Vibrations