ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H26N4O3S — CID 136761847

About ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136761847) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136761847
• Molecular Formula: C24H26N4O3S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C24H26N4O3S/c1-5-31-22(29)20-16(3)25-23-26-24(32-14-17-8-6-7-15(2)13-17)27-28(23)21(20)18-9-11-19(30-4)12-10-18/h6-13,21H,5,14H2,1-4H3,(H,25,26,27)/t21-/m1/s1
• InChIKey: SFPMUNCHNHXPQS-OAQYLSRUSA-N
• XLogP: 4.74
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136761847) is ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is SFPMUNCHNHXPQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-5-31-22(29)20-16(3)25-23-26-24(32-14-17-8-6-7-15(2)13-17)27-28(23)21(20)18-9-11-19(30-4)12-10-18/h6-13,21H,5,14H2,1-4H3,(H,25,26,27)/t21-/m1/s1.

What are the key properties of ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136761847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).