1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone

C16H20N8O2 — CID 121168434

About 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 121168434) has the molecular formula C16H20N8O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 121168434
• Molecular Formula: C16H20N8O2
• Molecular Weight: 356.39 g/mol
• Exact Mass: 356.17
• IUPAC Name: 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)C2CN(c3cc(-n4cncn4)ncn3)C2)CC1
• InChI: InChI=1S/C16H20N8O2/c1-12(25)21-2-4-22(5-3-21)16(26)13-7-23(8-13)14-6-15(19-10-18-14)24-11-17-9-20-24/h6,9-11,13H,2-5,7-8H2,1H3
• InChIKey: DNGRKHZGJDSQCH-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 100.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.39
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone (CID 121168434) is 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C2CN(c3cc(-n4cncn4)ncn3)C2)CC1.

What is the InChIKey of 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is DNGRKHZGJDSQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O2/c1-12(25)21-2-4-22(5-3-21)16(26)13-7-23(8-13)14-6-15(19-10-18-14)24-11-17-9-20-24/h6,9-11,13H,2-5,7-8H2,1H3.

What are the key properties of 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone?

1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 356.39 g/mol, XLogP of -0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121168434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).