Geometry & MOs

Info

ID:

327123

PubChem CID:

126689041

Reduced:

O3F4N7H31C32 (1)

Stoich.:

A3B4C7D31E32 (1)

Weight, g/mol:

408.084384

ΔHf, kcal/mol:

-178.08

Dipole, Da:

8.86

IP(EA), eV:

 -9.68(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)-5-(1,1,2-trifluoroethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride

Drug info:

PubChemData

Smile

CCOC(=O)/N=C(\C1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)NC3=C(C=CC(=C3)C(CCC4CC4)(C5=CN=CC=C5)N)F)/N

DOS

IR

Vibrations