(5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

C21H16ClFN8O3 — CID 18588098

About (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 18588098) has the molecular formula C21H16ClFN8O3 and a molecular weight of 482.86 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
• PubChem CID: 18588098
• Molecular Formula: C21H16ClFN8O3
• Molecular Weight: 482.86 g/mol
• Exact Mass: 482.10
• IUPAC Name: (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
• SMILES: O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1
• InChI: InChI=1S/C21H16ClFN8O3/c22-13-4-5-17(31(33)34)16(10-13)21(32)29-8-6-28(7-9-29)19-18-20(25-12-24-19)30(27-26-18)15-3-1-2-14(23)11-15/h1-5,10-12H,6-9H2
• InChIKey: FNDHNDSLKBQDGK-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 123.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.86
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?

The IUPAC name of (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 18588098) is (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

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

The canonical SMILES for (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1.

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

The InChIKey is FNDHNDSLKBQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN8O3/c22-13-4-5-17(31(33)34)16(10-13)21(32)29-8-6-28(7-9-29)19-18-20(25-12-24-19)30(27-26-18)15-3-1-2-14(23)11-15/h1-5,10-12H,6-9H2.

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

(5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 482.86 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 18588098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).