Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C₂₃H₂₂ClN₅O₆ — CID 135666274

About Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135666274) has the molecular formula C₂₃H₂₂ClN₅O₆ and a molecular weight of 499.91 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135666274
• Molecular Formula: C₂₃H₂₂ClN₅O₆
• Molecular Weight: 499.91 g/mol
• Exact Mass: 499.13
• IUPAC Name: ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3)nn2C1c1cc(OCC)c(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H22ClN5O6/c1-4-34-17-11-14(10-16(20(17)30)29(32)33)19-18(22(31)35-5-2)12(3)25-23-26-21(27-28(19)23)13-6-8-15(24)9-7-13/h6-11,19,30H,4-5H2,1-3H3,(H,25,26,27)
• InChIKey: VIWHAFWERAFEKX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 141.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.91
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135666274) is ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3)nn2C1c1cc(OCC)c(O)c([N+](=O)[O-])c1.

What is the InChIKey of Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is VIWHAFWERAFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O6/c1-4-34-17-11-14(10-16(20(17)30)29(32)33)19-18(22(31)35-5-2)12(3)25-23-26-21(27-28(19)23)13-6-8-15(24)9-7-13/h6-11,19,30H,4-5H2,1-3H3,(H,25,26,27).

What are the key properties of Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 499.91 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135666274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135666274 — identifiers, structure, computed properties (public domain)

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