Geometry & MOs

Info

ID:	58932
PubChem CID:	24720159
Reduced:	SO3N7H21C23 (1)
Stoich.:	AB3C7D21E23 (1)
Weight, g/mol:	462.14741
ΔH_f, kcal/mol:	67.44
Dipole, Da:	12.03
IP(EA), eV:	-8.84(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(N3C(=NC=N3)N=C2)N4CCN(CC4)S(=O)(=O)C5=CC=CC=C5C#N

DOS

IR

Vibrations