Geometry & MOs

Info

ID:

57600

PubChem CID:

22425919

Reduced:

SN4O4C26H32 (1)

Stoich.:

AB4C4D26E32 (1)

Weight, g/mol:

519.129587

ΔHf, kcal/mol:

-112.99

Dipole, Da:

10.85

IP(EA), eV:

 -8.57(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-chlorophenyl)-7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CC1(CC2=C(C(C3=C(N2)NC(=NC3=O)SCCN4CCOCC4)C5=CC(=CC=C5)OC)C(=O)C1)C

DOS

IR

Vibrations