Geometry & MOs

Info

ID:	143396
PubChem CID:	53202837
Reduced:	O3N6C21H26 (1)
Stoich.:	A3B6C21D26 (1)
Weight, g/mol:	442.188402
ΔH_f, kcal/mol:	-23.14
Dipole, Da:	4.76
IP(EA), eV:	-8.98(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-chloro-4-methoxyphenyl)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCCC1=CC(=NC2=NN=CN12)N3CCN(CC3)C(=O)C4=CC(=CC(=C4)OC)OC

DOS

IR

Vibrations