ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H20N4O3 — CID 135611639

About ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135611639) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135611639
• Molecular Formula: C17H20N4O3
• Molecular Weight: 328.37 g/mol
• Exact Mass: 328.15
• IUPAC Name: ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cccc(O)c2)n2ncnc2N1
• InChI: InChI=1S/C17H20N4O3/c1-3-6-13-14(16(23)24-4-2)15(11-7-5-8-12(22)9-11)21-17(20-13)18-10-19-21/h5,7-10,15,22H,3-4,6H2,1-2H3,(H,18,19,20)/t15-/m0/s1
• InChIKey: OVTZUSPRSDEKFG-HNNXBMFYSA-N
• XLogP: 2.62
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.37
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135611639) is ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cccc(O)c2)n2ncnc2N1.

What is the InChIKey of ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is OVTZUSPRSDEKFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-6-13-14(16(23)24-4-2)15(11-7-5-8-12(22)9-11)21-17(20-13)18-10-19-21/h5,7-10,15,22H,3-4,6H2,1-2H3,(H,18,19,20)/t15-/m0/s1.

What are the key properties of ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135611639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).