2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

C19H22ClFN6O — CID 120737988

About 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120737988) has the molecular formula C19H22ClFN6O and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
• PubChem CID: 120737988
• Molecular Formula: C19H22ClFN6O
• Molecular Weight: 404.88 g/mol
• Exact Mass: 404.15
• IUPAC Name: 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
• SMILES: Cc1cc(C)n2nc(CC(=O)N3CCNCC3c3cccc(F)c3)nc2n1.Cl
• InChI: InChI=1S/C19H21FN6O.ClH/c1-12-8-13(2)26-19(22-12)23-17(24-26)10-18(27)25-7-6-21-11-16(25)14-4-3-5-15(20)9-14;/h3-5,8-9,16,21H,6-7,10-11H2,1-2H3;1H
• InChIKey: LJEWQSZKLIOHJX-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.88
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?

The IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (CID 120737988) is 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is Cc1cc(C)n2nc(CC(=O)N3CCNCC3c3cccc(F)c3)nc2n1.Cl.

What is the InChIKey of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?

The InChIKey is LJEWQSZKLIOHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O.ClH/c1-12-8-13(2)26-19(22-12)23-17(24-26)10-18(27)25-7-6-21-11-16(25)14-4-3-5-15(20)9-14;/h3-5,8-9,16,21H,6-7,10-11H2,1-2H3;1H.

What are the key properties of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?

2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 404.88 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120737988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).