Geometry & MOs

Info

ID:	58931
PubChem CID:	24720158
Reduced:	F2O2N6H20C23 (1)
Stoich.:	A2B2C6D20E23 (1)
Weight, g/mol:	475.142659
ΔH_f, kcal/mol:	-23.39
Dipole, Da:	4.14
IP(EA), eV:	-8.95(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations