ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H17ClN4O3 — CID 139218843

About ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 139218843) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 139218843
• Molecular Formula: C16H17ClN4O3
• Molecular Weight: 348.79 g/mol
• Exact Mass: 348.10
• IUPAC Name: ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(OCC)Nc2ncnn2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C16H17ClN4O3/c1-3-23-14-12(15(22)24-4-2)13(10-5-7-11(17)8-6-10)21-16(20-14)18-9-19-21/h5-9,13H,3-4H2,1-2H3,(H,18,19,20)
• InChIKey: MQPIQRJMYYSRPU-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.79
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 139218843) is ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(OCC)Nc2ncnn2C1c1ccc(Cl)cc1.

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

The InChIKey is MQPIQRJMYYSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-3-23-14-12(15(22)24-4-2)13(10-5-7-11(17)8-6-10)21-16(20-14)18-9-19-21/h5-9,13H,3-4H2,1-2H3,(H,18,19,20).

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

ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 139218843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).