Geometry & MOs

Info

ID:

147114

PubChem CID:

53786767

Reduced:

N2S2O6C27H32 (1)

Stoich.:

A2B2C6D27E32 (1)

Weight, g/mol:

690.158232

ΔHf, kcal/mol:

-180.23

Dipole, Da:

11.0

IP(EA), eV:

 -9.28(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[4-[(3-butyl-5-oxo-1H-1,2,4-triazol-4-yl)-[2-(trifluoromethyl)phenyl]methyl]phenyl]phenyl]sulfonyl-1-benzothiophene-2-carboxamide

Drug info:

PubChemData

Smile

CCCN1C(=C(C(=N1)C)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)C(=C(C)C)C)C)OS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations