Geometry & MOs

Info

ID:

65322

PubChem CID:

29214637

Reduced:

SN3O4C27H34 (1)

Stoich.:

AB3C4D27E34 (1)

Weight, g/mol:

519.11644

ΔHf, kcal/mol:

-108.3

Dipole, Da:

17.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760104

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-amino-5-[(2Z)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide

Drug info:

PubChemData

Smile

C[NH+]1CCC[C@@H](C1)COC2=CC(=O)N3CCN(CCC3=C2C(=O)OC)CC4=CC5=CC=CC=C5S4

DOS

IR

Vibrations