Geometry & MOs

Info

ID:

167272

PubChem CID:

74799509

Reduced:

OSCl2N2H9C16 (1)

Stoich.:

ABC2D2E9F16 (1)

Weight, g/mol:

476.108518

ΔHf, kcal/mol:

75.09

Dipole, Da:

0.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.184533

Charge, e:

 0

Chem-info

IUPAC name:

3-(2-chlorophenyl)-N-[2-[5-(2,3-dihydroxypropylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=C2C(=NC(=NC3=C(C(=CC=C3)Cl)Cl)S2)[O-]

DOS

IR

Vibrations