[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C20H18N8O5 — CID 16804359

About [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 16804359) has the molecular formula C20H18N8O5 and a molecular weight of 450.42 g/mol. Its IUPAC name is [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
• PubChem CID: 16804359
• Molecular Formula: C20H18N8O5
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.14
• IUPAC Name: [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
• SMILES: COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc([N+](=O)[O-])o5)CC4)ncnc32)c1
• InChI: InChI=1S/C20H18N8O5/c1-32-14-4-2-3-13(11-14)27-19-17(23-24-27)18(21-12-22-19)25-7-9-26(10-8-25)20(29)15-5-6-16(33-15)28(30)31/h2-6,11-12H,7-10H2,1H3
• InChIKey: UDKBNNSLCVQOHS-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 145.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?

The IUPAC name of [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 16804359) is [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

What is the SMILES notation for [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?

The canonical SMILES for [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc([N+](=O)[O-])o5)CC4)ncnc32)c1.

What is the InChIKey of [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?

The InChIKey is UDKBNNSLCVQOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O5/c1-32-14-4-2-3-13(11-14)27-19-17(23-24-27)18(21-12-22-19)25-7-9-26(10-8-25)20(29)15-5-6-16(33-15)28(30)31/h2-6,11-12H,7-10H2,1H3.

What are the key properties of [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?

[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 450.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 16804359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).