2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate

C42H50Cl2N10O4 — CID 157358544

About 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate

2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate (PubChem CID 157358544) has the molecular formula C42H50Cl2N10O4 and a molecular weight of 829.83 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate
• PubChem CID: 157358544
• Molecular Formula: C42H50Cl2N10O4
• Molecular Weight: 829.83 g/mol
• Exact Mass: 828.34
• IUPAC Name: 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate
• SMILES: CC1CN(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1.CCOC(=O)C1CN(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1
• InChI: InChI=1S/C22H26ClN5O3.C20H24ClN5O/c1-2-31-21(29)19-16-25(13-14-26(19)18-8-5-7-17(23)15-18)10-6-12-28-22(30)27-11-4-3-9-20(27)24-28;1-16-15-23(12-13-24(16)18-7-4-6-17(21)14-18)9-5-11-26-20(27)25-10-3-2-8-19(25)22-26/h3-5,7-9,11,15,19H,2,6,10,12-14,16H2,1H3;2-4,6-8,10,14,16H,5,9,11-13,15H2,1H3
• InChIKey: BIJFBVGSIULJBF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 117.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.83
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate?

The IUPAC name of 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate (CID 157358544) is 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate.

What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate?

The canonical SMILES for 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate is CC1CN(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1.CCOC(=O)C1CN(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1.

What is the InChIKey of 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate?

The InChIKey is BIJFBVGSIULJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3.C20H24ClN5O/c1-2-31-21(29)19-16-25(13-14-26(19)18-8-5-7-17(23)15-18)10-6-12-28-22(30)27-11-4-3-9-20(27)24-28;1-16-15-23(12-13-24(16)18-7-4-6-17(21)14-18)9-5-11-26-20(27)25-10-3-2-8-19(25)22-26/h3-5,7-9,11,15,19H,2,6,10,12-14,16H2,1H3;2-4,6-8,10,14,16H,5,9,11-13,15H2,1H3.

What are the key properties of 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate?

2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate has a molecular weight of 829.83 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate is sourced from PubChem (CID 157358544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).