Geometry & MOs

Info

ID:

44702

PubChem CID:

10505450

Reduced:

O3C33H52 (1)

Stoich.:

A3B33C52 (1)

Weight, g/mol:

494.989042

ΔHf, kcal/mol:

-183.49

Dipole, Da:

5.9

IP(EA), eV:

 -9.51(0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3-chloro-4-fluoroanilino)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OCC=C)C)C(=O)O

DOS

IR

Vibrations