Geometry & MOs

Info

ID:

301545

PubChem CID:

123085052

Reduced:

BrClFSO2N4C22H23 (1)

Stoich.:

ABCDE2F4G22H23 (1)

Weight, g/mol:

496.113603

ΔHf, kcal/mol:

-7.52

Dipole, Da:

6.39

IP(EA), eV:

 -8.82(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4E)-4-[[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Br)OC)OC)SCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations