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

C18H19N5O2 — CID 137085045

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

ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137085045) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 137085045
• Molecular Formula: C18H19N5O2
• Molecular Weight: 337.38 g/mol
• Exact Mass: 337.15
• IUPAC Name: ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc(C#N)cc2)n2ncnc2N1
• InChI: InChI=1S/C18H19N5O2/c1-3-5-14-15(17(24)25-4-2)16(23-18(22-14)20-11-21-23)13-8-6-12(10-19)7-9-13/h6-9,11,16H,3-5H2,1-2H3,(H,20,21,22)/t16-/m0/s1
• InChIKey: BRUWWRWKFCIDGS-INIZCTEOSA-N
• XLogP: 2.78
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.38
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137085045) is ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C#N)cc2)n2ncnc2N1.

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

The InChIKey is BRUWWRWKFCIDGS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-3-5-14-15(17(24)25-4-2)16(23-18(22-14)20-11-21-23)13-8-6-12(10-19)7-9-13/h6-9,11,16H,3-5H2,1-2H3,(H,20,21,22)/t16-/m0/s1.

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

ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137085045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).