1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C20H23ClN6O — CID 120738527

About 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 120738527) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
• PubChem CID: 120738527
• Molecular Formula: C20H23ClN6O
• Molecular Weight: 398.90 g/mol
• Exact Mass: 398.16
• IUPAC Name: 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)N1CCNCC1c1ccccc1Cl
• InChI: InChI=1S/C20H23ClN6O/c1-13-15(14(2)27-20(25-13)23-12-24-27)7-8-19(28)26-10-9-22-11-18(26)16-5-3-4-6-17(16)21/h3-6,12,18,22H,7-11H2,1-2H3
• InChIKey: HIIBYPNNVIZGRC-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.90
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?

The IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 120738527) is 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

What is the SMILES notation for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?

The canonical SMILES for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one is Cc1nc2ncnn2c(C)c1CCC(=O)N1CCNCC1c1ccccc1Cl.

What is the InChIKey of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?

The InChIKey is HIIBYPNNVIZGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-13-15(14(2)27-20(25-13)23-12-24-27)7-8-19(28)26-10-9-22-11-18(26)16-5-3-4-6-17(16)21/h3-6,12,18,22H,7-11H2,1-2H3.

What are the key properties of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?

1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 398.90 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 120738527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).