Geometry & MOs

Info

ID:	143395
PubChem CID:	53202836
Reduced:	O3N6C22H28 (1)
Stoich.:	A3B6C22D28 (1)
Weight, g/mol:	410.206639
ΔH_f, kcal/mol:	-24.46
Dipole, Da:	3.3
IP(EA), eV:	-8.66(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3,5-dimethoxyphenyl)-[4-(5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CCCC1=CC(=NC2=NN=C(N12)C)N3CCN(CC3)C(=O)C4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations